2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide

C18H20N4O2S — CID 1263273

IUPAC2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C18H20N4O2S/c1-12(2)16(23)19-15-10-8-13(9-11-15)17(24)21-22-18(25)20-14-6-4-3-5-7-14/h3-12H,1-2H3,(H,19,23)(H,21,24)(H2,20,22,25)
InChIKeyCHTGKQPAVCNUNG-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.91
Rot. Bonds4

About 2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide

2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide (PubChem CID 1263273) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide
PubChem CID1263273
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C18H20N4O2S/c1-12(2)16(23)19-15-10-8-13(9-11-15)17(24)21-22-18(25)20-14-6-4-3-5-7-14/h3-12H,1-2H3,(H,19,23)(H,21,24)(H2,20,22,25)
InChIKeyCHTGKQPAVCNUNG-UHFFFAOYSA-N
XLogP2.91
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312
methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178749
N-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide
CID 2224786
N-[4-[[(4-tert-butylbenzoyl)amino]carbamoyl]phenyl]-2-methylpropanamide
CID 4925295
1-N,4-N-bis[4-(2-methylpropanoylamino)phenyl]benzene-1,4-dicarboxamide
CID 17188207
2-methyl-N-[4-[[[2-(2-methylphenyl)acetyl]amino]carbamoyl]phenyl]propanamide
CID 26163659
N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]-2-methylpropanamide
CID 4940345
4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1017523
4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid
CID 17172328
4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1295042
2-methyl-N-[4-[(2-phenoxybutanoylamino)carbamoyl]phenyl]propanamide
CID 4929836
N-[4-(2-methylpropanoylamino)phenyl]-4-(2-phenylethynyl)benzamide
CID 39723048

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide (CID 1263273) is 2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide is CC(C)C(=O)Nc1ccc(C(=O)NNC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide?
The InChIKey is CHTGKQPAVCNUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-12(2)16(23)19-15-10-8-13(9-11-15)17(24)21-22-18(25)20-14-6-4-3-5-7-14/h3-12H,1-2H3,(H,19,23)(H,21,24)(H2,20,22,25).
What are the key properties of 2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide?
2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide has a molecular weight of 356.45 g/mol, XLogP of 2.91, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide is sourced from PubChem (CID 1263273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).