2-amino-4-[3-[(1-methylimidazol-4-yl)amino]-3-oxopropyl]sulfanylbenzamide

C14H17N5O2S — CID 142889082

IUPAC2-amino-4-[3-[(1-methylimidazol-4-yl)amino]-3-oxopropyl]sulfanylbenzamide
SMILESCn1cnc(NC(=O)CCSc2ccc(C(N)=O)c(N)c2)c1
InChIInChI=1S/C14H17N5O2S/c1-19-7-12(17-8-19)18-13(20)4-5-22-9-2-3-10(14(16)21)11(15)6-9/h2-3,6-8H,4-5,15H2,1H3,(H2,16,21)(H,18,20)
InChIKeyJIMWWFAHCMEXBK-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.22
Rot. Bonds6

About 2-amino-4-[3-[(1-methylimidazol-4-yl)amino]-3-oxopropyl]sulfanylbenzamide

2-amino-4-[3-[(1-methylimidazol-4-yl)amino]-3-oxopropyl]sulfanylbenzamide (PubChem CID 142889082) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-amino-4-[3-[(1-methylimidazol-4-yl)amino]-3-oxopropyl]sulfanylbenzamide.

Molecular Properties

Compound Name2-amino-4-[3-[(1-methylimidazol-4-yl)amino]-3-oxopropyl]sulfanylbenzamide
PubChem CID142889082
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name2-amino-4-[3-[(1-methylimidazol-4-yl)amino]-3-oxopropyl]sulfanylbenzamide
SMILESCn1cnc(NC(=O)CCSc2ccc(C(N)=O)c(N)c2)c1
InChIInChI=1S/C14H17N5O2S/c1-19-7-12(17-8-19)18-13(20)4-5-22-9-2-3-10(14(16)21)11(15)6-9/h2-3,6-8H,4-5,15H2,1H3,(H2,16,21)(H,18,20)
InChIKeyJIMWWFAHCMEXBK-UHFFFAOYSA-N
XLogP1.22
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-3-pyridinyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide;hydrochloride
CID 119516033
N-(3-amino-4-methoxyphenyl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 119419905
3-(4-amino-3-methylphenyl)sulfanyl-N-ethylpropanamide
CID 79148198
3-[(6-amino-3-pyridinyl)sulfanyl]propanehydrazide
CID 63590449
1-[2-amino-4-(3-hydroxypropylsulfanyl)phenyl]ethanone
CID 104529484
N-(5-amino-2-methylphenyl)-3-(3,4-dimethylphenyl)sulfanylpropanamide;hydrochloride
CID 120568294
2-methyl-N-(1-methylimidazol-4-yl)propanamide
CID 167264755
2-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiophene-3-carboxamide
CID 7254924
N-(2-aminophenyl)-3-(3-methylphenyl)sulfanylpropanamide
CID 61245255
N-(4-amino-2,6-dichlorophenyl)-3-(1-methylpyrazol-4-yl)sulfanylpropanamide
CID 61384728
3-(4-chlorophenyl)sulfanyl-N-(5-ethyl-1H-pyrazol-3-yl)propanamide
CID 115776629
N-(4-amino-2-methoxyphenyl)-3-(1-methylpyrazol-4-yl)sulfanylpropanamide
CID 61384763

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[(1-methylimidazol-4-yl)amino]-3-oxopropyl]sulfanylbenzamide?
The IUPAC name of 2-amino-4-[3-[(1-methylimidazol-4-yl)amino]-3-oxopropyl]sulfanylbenzamide (CID 142889082) is 2-amino-4-[3-[(1-methylimidazol-4-yl)amino]-3-oxopropyl]sulfanylbenzamide.
What is the SMILES notation for 2-amino-4-[3-[(1-methylimidazol-4-yl)amino]-3-oxopropyl]sulfanylbenzamide?
The canonical SMILES for 2-amino-4-[3-[(1-methylimidazol-4-yl)amino]-3-oxopropyl]sulfanylbenzamide is Cn1cnc(NC(=O)CCSc2ccc(C(N)=O)c(N)c2)c1.
What is the InChIKey of 2-amino-4-[3-[(1-methylimidazol-4-yl)amino]-3-oxopropyl]sulfanylbenzamide?
The InChIKey is JIMWWFAHCMEXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-19-7-12(17-8-19)18-13(20)4-5-22-9-2-3-10(14(16)21)11(15)6-9/h2-3,6-8H,4-5,15H2,1H3,(H2,16,21)(H,18,20).
What are the key properties of 2-amino-4-[3-[(1-methylimidazol-4-yl)amino]-3-oxopropyl]sulfanylbenzamide?
2-amino-4-[3-[(1-methylimidazol-4-yl)amino]-3-oxopropyl]sulfanylbenzamide has a molecular weight of 319.39 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[(1-methylimidazol-4-yl)amino]-3-oxopropyl]sulfanylbenzamide is sourced from PubChem (CID 142889082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).