4-formyl-2-(phenylcarbamothioylamino)benzamide

C15H13N3O2S — CID 57133013

IUPAC4-formyl-2-(phenylcarbamothioylamino)benzamide
SMILESNC(=O)c1ccc(C=O)cc1NC(=S)Nc1ccccc1
InChIInChI=1S/C15H13N3O2S/c16-14(20)12-7-6-10(9-19)8-13(12)18-15(21)17-11-4-2-1-3-5-11/h1-9H,(H2,16,20)(H2,17,18,21)
InChIKeyDCPPAKKTIKGAAL-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.41
Rot. Bonds4

About 4-formyl-2-(phenylcarbamothioylamino)benzamide

4-formyl-2-(phenylcarbamothioylamino)benzamide (PubChem CID 57133013) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 4-formyl-2-(phenylcarbamothioylamino)benzamide.

Molecular Properties

Compound Name4-formyl-2-(phenylcarbamothioylamino)benzamide
PubChem CID57133013
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name4-formyl-2-(phenylcarbamothioylamino)benzamide
SMILESNC(=O)c1ccc(C=O)cc1NC(=S)Nc1ccccc1
InChIInChI=1S/C15H13N3O2S/c16-14(20)12-7-6-10(9-19)8-13(12)18-15(21)17-11-4-2-1-3-5-11/h1-9H,(H2,16,20)(H2,17,18,21)
InChIKeyDCPPAKKTIKGAAL-UHFFFAOYSA-N
XLogP2.41
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-formylanilino)phenyl]-3-phenylthiourea
CID 123487727
2-[(4-fluorophenyl)carbamothioylamino]benzamide
CID 969266
(E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91687037
2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide
CID 3658903
2-hydroxy-4-(phenylcarbamothioylamino)benzoic acid
CID 670881
phenylurea;thiourea
CID 160770333
N,N-dimethyl-2-(phenylcarbamothioylamino)benzamide
CID 4942406
4-N-[4-[(4-formylbenzoyl)amino]phenyl]-1-N-phenylbenzene-1,4-dicarboxamide
CID 144544171
1-(4-aminophenyl)-3-phenylthiourea
CID 4566503
methyl 5-[[3-methoxycarbonyl-4-(phenylcarbamothioylamino)phenyl]diselanyl]-2-(phenylcarbamothioylamino)benzoate
CID 171447869
N-[4-(phenylcarbamothioylamino)phenyl]benzamide
CID 17235348
methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate
CID 971999

Frequently Asked Questions

What is the IUPAC name of 4-formyl-2-(phenylcarbamothioylamino)benzamide?
The IUPAC name of 4-formyl-2-(phenylcarbamothioylamino)benzamide (CID 57133013) is 4-formyl-2-(phenylcarbamothioylamino)benzamide.
What is the SMILES notation for 4-formyl-2-(phenylcarbamothioylamino)benzamide?
The canonical SMILES for 4-formyl-2-(phenylcarbamothioylamino)benzamide is NC(=O)c1ccc(C=O)cc1NC(=S)Nc1ccccc1.
What is the InChIKey of 4-formyl-2-(phenylcarbamothioylamino)benzamide?
The InChIKey is DCPPAKKTIKGAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c16-14(20)12-7-6-10(9-19)8-13(12)18-15(21)17-11-4-2-1-3-5-11/h1-9H,(H2,16,20)(H2,17,18,21).
What are the key properties of 4-formyl-2-(phenylcarbamothioylamino)benzamide?
4-formyl-2-(phenylcarbamothioylamino)benzamide has a molecular weight of 299.36 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-2-(phenylcarbamothioylamino)benzamide is sourced from PubChem (CID 57133013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).