N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide

C15H16N4OS — CID 7678953

IUPACN-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)NCc2cccnc2)cc1
InChIInChI=1S/C15H16N4OS/c1-11(20)18-13-4-6-14(7-5-13)19-15(21)17-10-12-3-2-8-16-9-12/h2-9H,10H2,1H3,(H,18,20)(H2,17,19,21)
InChIKeyBEFNYKMKVJLESI-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.53
Rot. Bonds4

About N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide

N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide (PubChem CID 7678953) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide
PubChem CID7678953
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC NameN-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=S)NCc2cccnc2)cc1
InChIInChI=1S/C15H16N4OS/c1-11(20)18-13-4-6-14(7-5-13)19-15(21)17-10-12-3-2-8-16-9-12/h2-9H,10H2,1H3,(H,18,20)(H2,17,19,21)
InChIKeyBEFNYKMKVJLESI-UHFFFAOYSA-N
XLogP2.53
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate
CID 940583
1-(3-acetylphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 970859
N-[4-[(pyridin-3-ylmethylamino)methyl]phenyl]acetamide
CID 27654042
4-N-(4-acetamidophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047706
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
N-(2-acetamidoethyl)-N'-(pyridin-3-ylmethyl)oxamide
CID 108506762
2-[(4-methylphenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 100639374
6-(4-acetamidoanilino)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109157985
1-propyl-3-(pyridin-3-ylmethyl)thiourea
CID 19686579
2-(4-acetamido-N-methylsulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 113155803
2-[(4-fluorophenyl)carbamothioylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 100641344

Frequently Asked Questions

What is the IUPAC name of N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide?
The IUPAC name of N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide (CID 7678953) is N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide.
What is the SMILES notation for N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide?
The canonical SMILES for N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide is CC(=O)Nc1ccc(NC(=S)NCc2cccnc2)cc1.
What is the InChIKey of N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide?
The InChIKey is BEFNYKMKVJLESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-11(20)18-13-4-6-14(7-5-13)19-15(21)17-10-12-3-2-8-16-9-12/h2-9H,10H2,1H3,(H,18,20)(H2,17,19,21).
What are the key properties of N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide?
N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide has a molecular weight of 300.39 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide is sourced from PubChem (CID 7678953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).