N-[(2S)-2-[4-(3-isocyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]-2-methylpropane-2-sulfinamide;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;propane-1,3-diamine

C46H66N8O4S4 — CID 159944491

IUPACN-[(2S)-2-[4-(3-isocyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]-2-methylpropane-2-sulfinamide;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;propane-1,3-diamine
SMILESC.NCCCN.[C-]#[N+]c1cccc(-c2csc([C@](C)(CC(=O)OC)NS(=O)C(C)(C)C)c2)c1.[C-]#[N+]c1cccc(-c2csc([C@](C)(CC3=NCCCN3)NS(=O)C(C)(C)C)c2)c1
InChIInChI=1S/C22H28N4OS2.C20H24N2O3S2.C3H10N2.CH4/c1-21(2,3)29(27)26-22(4,14-20-24-10-7-11-25-20)19-13-17(15-28-19)16-8-6-9-18(12-16)23-5;1-19(2,3)27(24)22-20(4,12-18(23)25-6)17-11-15(13-26-17)14-8-7-9-16(10-14)21-5;4-2-1-3-5;/h6,8-9,12-13,15,26H,7,10-11,14H2,1-4H3,(H,24,25);7-11,13,22H,12H2,1-4,6H3;1-5H2;1H4/t22-,29?;20-,27?;;/m00../s1
InChIKeyOBHVHBPQUACHAT-RFWVUVDXSA-N
MW923.35 g/mol
LogP9.74
Rot. Bonds14

About N-[(2S)-2-[4-(3-isocyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]-2-methylpropane-2-sulfinamide;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;propane-1,3-diamine

N-[(2S)-2-[4-(3-isocyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]-2-methylpropane-2-sulfinamide;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;propane-1,3-diamine (PubChem CID 159944491) has the molecular formula C46H66N8O4S4 and a molecular weight of 923.35 g/mol. Its IUPAC name is N-[(2S)-2-[4-(3-isocyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]-2-methylpropane-2-sulfinamide;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;propane-1,3-diamine.

Molecular Properties

Compound NameN-[(2S)-2-[4-(3-isocyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]-2-methylpropane-2-sulfinamide;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;propane-1,3-diamine
PubChem CID159944491
Molecular FormulaC46H66N8O4S4
Molecular Weight923.35 g/mol
Exact Mass922.41
IUPAC NameN-[(2S)-2-[4-(3-isocyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]-2-methylpropane-2-sulfinamide;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;propane-1,3-diamine
SMILESC.NCCCN.[C-]#[N+]c1cccc(-c2csc([C@](C)(CC(=O)OC)NS(=O)C(C)(C)C)c2)c1.[C-]#[N+]c1cccc(-c2csc([C@](C)(CC3=NCCCN3)NS(=O)C(C)(C)C)c2)c1
InChIInChI=1S/C22H28N4OS2.C20H24N2O3S2.C3H10N2.CH4/c1-21(2,3)29(27)26-22(4,14-20-24-10-7-11-25-20)19-13-17(15-28-19)16-8-6-9-18(12-16)23-5;1-19(2,3)27(24)22-20(4,12-18(23)25-6)17-11-15(13-26-17)14-8-7-9-16(10-14)21-5;4-2-1-3-5;/h6,8-9,12-13,15,26H,7,10-11,14H2,1-4H3,(H,24,25);7-11,13,22H,12H2,1-4,6H3;1-5H2;1H4/t22-,29?;20-,27?;;/m00../s1
InChIKeyOBHVHBPQUACHAT-RFWVUVDXSA-N
XLogP9.74
TPSA169.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.35
LogP ≤ 59.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[(2S)-2-[4-(3-isocyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]-2-methylpropane-2-sulfinamide;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;propane-1,3-diamine with MolForge

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Related Compounds

(2S)-2-[4-(3-isocyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-amine;N-[(2S)-2-[4-(3-isocyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 160050165
N-[(2S)-2-[4-(3-isocyanophenyl)thiophen-2-yl]-1-(2,3,4,5-tetrahydropyridin-6-yl)propan-2-yl]-2-methylpropane-2-sulfinamide;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;propane-1,3-diamine
CID 160428658
lithium;(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;hydroxide
CID 160551918
lithium;(3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoic acid;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;hydroxide
CID 161239404

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(3-isocyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]-2-methylpropane-2-sulfinamide;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;propane-1,3-diamine?
The IUPAC name of N-[(2S)-2-[4-(3-isocyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]-2-methylpropane-2-sulfinamide;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;propane-1,3-diamine (CID 159944491) is N-[(2S)-2-[4-(3-isocyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]-2-methylpropane-2-sulfinamide;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;propane-1,3-diamine.
What is the SMILES notation for N-[(2S)-2-[4-(3-isocyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]-2-methylpropane-2-sulfinamide;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;propane-1,3-diamine?
The canonical SMILES for N-[(2S)-2-[4-(3-isocyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]-2-methylpropane-2-sulfinamide;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;propane-1,3-diamine is C.NCCCN.[C-]#[N+]c1cccc(-c2csc([C@](C)(CC(=O)OC)NS(=O)C(C)(C)C)c2)c1.[C-]#[N+]c1cccc(-c2csc([C@](C)(CC3=NCCCN3)NS(=O)C(C)(C)C)c2)c1.
What is the InChIKey of N-[(2S)-2-[4-(3-isocyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]-2-methylpropane-2-sulfinamide;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;propane-1,3-diamine?
The InChIKey is OBHVHBPQUACHAT-RFWVUVDXSA-N. The full InChI is InChI=1S/C22H28N4OS2.C20H24N2O3S2.C3H10N2.CH4/c1-21(2,3)29(27)26-22(4,14-20-24-10-7-11-25-20)19-13-17(15-28-19)16-8-6-9-18(12-16)23-5;1-19(2,3)27(24)22-20(4,12-18(23)25-6)17-11-15(13-26-17)14-8-7-9-16(10-14)21-5;4-2-1-3-5;/h6,8-9,12-13,15,26H,7,10-11,14H2,1-4H3,(H,24,25);7-11,13,22H,12H2,1-4,6H3;1-5H2;1H4/t22-,29?;20-,27?;;/m00../s1.
What are the key properties of N-[(2S)-2-[4-(3-isocyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]-2-methylpropane-2-sulfinamide;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;propane-1,3-diamine?
N-[(2S)-2-[4-(3-isocyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]-2-methylpropane-2-sulfinamide;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;propane-1,3-diamine has a molecular weight of 923.35 g/mol, XLogP of 9.74, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(3-isocyanophenyl)thiophen-2-yl]-1-(1,4,5,6-tetrahydropyrimidin-2-yl)propan-2-yl]-2-methylpropane-2-sulfinamide;methane;methyl (3S)-3-(tert-butylsulfinylamino)-3-[4-(3-isocyanophenyl)thiophen-2-yl]butanoate;propane-1,3-diamine is sourced from PubChem (CID 159944491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).