N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-pyridinyl]acetamide

C16H17ClN4O3S — CID 15954890

IUPACN-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-pyridinyl]acetamide
SMILESCOc1cc(OC)c(NC(=S)Nc2ccc(NC(C)=O)nc2)cc1Cl
InChIInChI=1S/C16H17ClN4O3S/c1-9(22)19-15-5-4-10(8-18-15)20-16(25)21-12-6-11(17)13(23-2)7-14(12)24-3/h4-8H,1-3H3,(H,18,19,22)(H2,20,21,25)
InChIKeyHXYJCDRXSKAAEX-UHFFFAOYSA-N
MW380.86 g/mol
LogP3.52
Rot. Bonds5

About N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-pyridinyl]acetamide

N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-pyridinyl]acetamide (PubChem CID 15954890) has the molecular formula C16H17ClN4O3S and a molecular weight of 380.86 g/mol. Its IUPAC name is N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-pyridinyl]acetamide
PubChem CID15954890
Molecular FormulaC16H17ClN4O3S
Molecular Weight380.86 g/mol
Exact Mass380.07
IUPAC NameN-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-pyridinyl]acetamide
SMILESCOc1cc(OC)c(NC(=S)Nc2ccc(NC(C)=O)nc2)cc1Cl
InChIInChI=1S/C16H17ClN4O3S/c1-9(22)19-15-5-4-10(8-18-15)20-16(25)21-12-6-11(17)13(23-2)7-14(12)24-3/h4-8H,1-3H3,(H,18,19,22)(H2,20,21,25)
InChIKeyHXYJCDRXSKAAEX-UHFFFAOYSA-N
XLogP3.52
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.86
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
CID 3006462
N-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]acetamide
CID 113022464
1-(5-chloro-2,4-dimethoxyphenyl)-3-(4-chlorophenyl)thiourea
CID 19676032
1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea
CID 2206703
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2,5-difluorobenzamide
CID 15954730
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]acetamide
CID 15954879
N-[5-(4-chloro-2,5-dimethoxyanilino)-2-pyridinyl]cyclopropanecarboxamide
CID 113036885
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methoxybenzamide
CID 15954708
1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyano-3-pyridinyl)urea
CID 10336896
N-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]cyclohexanecarboxamide
CID 113022471
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methylfuran-2-carboxamide
CID 57073332
1-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]-3-phenylurea
CID 113022483

Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-pyridinyl]acetamide (CID 15954890) is N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-pyridinyl]acetamide is COc1cc(OC)c(NC(=S)Nc2ccc(NC(C)=O)nc2)cc1Cl.
What is the InChIKey of N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-pyridinyl]acetamide?
The InChIKey is HXYJCDRXSKAAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3S/c1-9(22)19-15-5-4-10(8-18-15)20-16(25)21-12-6-11(17)13(23-2)7-14(12)24-3/h4-8H,1-3H3,(H,18,19,22)(H2,20,21,25).
What are the key properties of N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-pyridinyl]acetamide?
N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-pyridinyl]acetamide has a molecular weight of 380.86 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-pyridinyl]acetamide is sourced from PubChem (CID 15954890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).