(2S)-2-(benzylcarbamothioylamino)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide

C24H30Cl2N4OS — CID 3006337

IUPAC(2S)-2-(benzylcarbamothioylamino)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide
SMILESC[C@H](NC(=S)NCc1ccccc1)C(=O)NCC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C24H30Cl2N4OS/c1-17(29-24(32)28-15-18-5-3-2-4-6-18)23(31)27-14-19-9-11-30(12-10-19)16-20-7-8-21(25)22(26)13-20/h2-8,13,17,19H,9-12,14-16H2,1H3,(H,27,31)(H2,28,29,32)/t17-/m0/s1
InChIKeyPSETYSGTPHJNOL-KRWDZBQOSA-N
MW493.50 g/mol
LogP4.37
Rot. Bonds8

About (2S)-2-(benzylcarbamothioylamino)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide

(2S)-2-(benzylcarbamothioylamino)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide (PubChem CID 3006337) has the molecular formula C24H30Cl2N4OS and a molecular weight of 493.50 g/mol. Its IUPAC name is (2S)-2-(benzylcarbamothioylamino)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(benzylcarbamothioylamino)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide
PubChem CID3006337
Molecular FormulaC24H30Cl2N4OS
Molecular Weight493.50 g/mol
Exact Mass492.15
IUPAC Name(2S)-2-(benzylcarbamothioylamino)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide
SMILESC[C@H](NC(=S)NCc1ccccc1)C(=O)NCC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C24H30Cl2N4OS/c1-17(29-24(32)28-15-18-5-3-2-4-6-18)23(31)27-14-19-9-11-30(12-10-19)16-20-7-8-21(25)22(26)13-20/h2-8,13,17,19H,9-12,14-16H2,1H3,(H,27,31)(H2,28,29,32)/t17-/m0/s1
InChIKeyPSETYSGTPHJNOL-KRWDZBQOSA-N
XLogP4.37
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylcarbamothioylamino)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide?
The IUPAC name of (2S)-2-(benzylcarbamothioylamino)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide (CID 3006337) is (2S)-2-(benzylcarbamothioylamino)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-(benzylcarbamothioylamino)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-(benzylcarbamothioylamino)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide is C[C@H](NC(=S)NCc1ccccc1)C(=O)NCC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (2S)-2-(benzylcarbamothioylamino)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide?
The InChIKey is PSETYSGTPHJNOL-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30Cl2N4OS/c1-17(29-24(32)28-15-18-5-3-2-4-6-18)23(31)27-14-19-9-11-30(12-10-19)16-20-7-8-21(25)22(26)13-20/h2-8,13,17,19H,9-12,14-16H2,1H3,(H,27,31)(H2,28,29,32)/t17-/m0/s1.
What are the key properties of (2S)-2-(benzylcarbamothioylamino)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide?
(2S)-2-(benzylcarbamothioylamino)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide has a molecular weight of 493.50 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylcarbamothioylamino)-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide is sourced from PubChem (CID 3006337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).