N-aminosulfanyl-2-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide

C19H29N5O3S4 — CID 89246381

IUPACN-aminosulfanyl-2-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide
SMILESC=C(N[C@@H](c1cc(C)c(C)s1)C(C)C)/C(=N/c1csc(S(=O)(=O)NCC)c1O)NSN
InChIInChI=1S/C19H29N5O3S4/c1-7-21-31(26,27)19-17(25)14(9-28-19)23-18(24-30-20)12(5)22-16(10(2)3)15-8-11(4)13(6)29-15/h8-10,16,21-22,25H,5,7,20H2,1-4,6H3,(H,23,24)/t16-/m1/s1
InChIKeyGFIJQRDTAOWPBG-MRXNPFEDSA-N
MW503.74 g/mol
LogP4.07
Rot. Bonds10

About N-aminosulfanyl-2-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide

N-aminosulfanyl-2-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide (PubChem CID 89246381) has the molecular formula C19H29N5O3S4 and a molecular weight of 503.74 g/mol. Its IUPAC name is N-aminosulfanyl-2-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide.

Molecular Properties

Compound NameN-aminosulfanyl-2-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide
PubChem CID89246381
Molecular FormulaC19H29N5O3S4
Molecular Weight503.74 g/mol
Exact Mass503.12
IUPAC NameN-aminosulfanyl-2-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide
SMILESC=C(N[C@@H](c1cc(C)c(C)s1)C(C)C)/C(=N/c1csc(S(=O)(=O)NCC)c1O)NSN
InChIInChI=1S/C19H29N5O3S4/c1-7-21-31(26,27)19-17(25)14(9-28-19)23-18(24-30-20)12(5)22-16(10(2)3)15-8-11(4)13(6)29-15/h8-10,16,21-22,25H,5,7,20H2,1-4,6H3,(H,23,24)/t16-/m1/s1
InChIKeyGFIJQRDTAOWPBG-MRXNPFEDSA-N
XLogP4.07
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.74
LogP ≤ 54.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-aminosulfanyl-2-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide?
The IUPAC name of N-aminosulfanyl-2-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide (CID 89246381) is N-aminosulfanyl-2-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide.
What is the SMILES notation for N-aminosulfanyl-2-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide?
The canonical SMILES for N-aminosulfanyl-2-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide is C=C(N[C@@H](c1cc(C)c(C)s1)C(C)C)/C(=N/c1csc(S(=O)(=O)NCC)c1O)NSN.
What is the InChIKey of N-aminosulfanyl-2-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide?
The InChIKey is GFIJQRDTAOWPBG-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29N5O3S4/c1-7-21-31(26,27)19-17(25)14(9-28-19)23-18(24-30-20)12(5)22-16(10(2)3)15-8-11(4)13(6)29-15/h8-10,16,21-22,25H,5,7,20H2,1-4,6H3,(H,23,24)/t16-/m1/s1.
What are the key properties of N-aminosulfanyl-2-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide?
N-aminosulfanyl-2-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide has a molecular weight of 503.74 g/mol, XLogP of 4.07, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-aminosulfanyl-2-[[(1R)-1-(4,5-dimethylthiophen-2-yl)-2-methylpropyl]amino]-N'-[5-(ethylsulfamoyl)-4-hydroxythiophen-3-yl]prop-2-enimidamide is sourced from PubChem (CID 89246381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).