N-[(4-amino-2,3-dimethylphenyl)carbamothioyl]benzamide

C16H17N3OS — CID 174769046

IUPACN-[(4-amino-2,3-dimethylphenyl)carbamothioyl]benzamide
SMILESCc1c(N)ccc(NC(=S)NC(=O)c2ccccc2)c1C
InChIInChI=1S/C16H17N3OS/c1-10-11(2)14(9-8-13(10)17)18-16(21)19-15(20)12-6-4-3-5-7-12/h3-9H,17H2,1-2H3,(H2,18,19,20,21)
InChIKeySQVPKVYWJQVJSZ-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.01
Rot. Bonds2

About N-[(4-amino-2,3-dimethylphenyl)carbamothioyl]benzamide

N-[(4-amino-2,3-dimethylphenyl)carbamothioyl]benzamide (PubChem CID 174769046) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is N-[(4-amino-2,3-dimethylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(4-amino-2,3-dimethylphenyl)carbamothioyl]benzamide
PubChem CID174769046
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC NameN-[(4-amino-2,3-dimethylphenyl)carbamothioyl]benzamide
SMILESCc1c(N)ccc(NC(=S)NC(=O)c2ccccc2)c1C
InChIInChI=1S/C16H17N3OS/c1-10-11(2)14(9-8-13(10)17)18-16(21)19-15(20)12-6-4-3-5-7-12/h3-9H,17H2,1-2H3,(H2,18,19,20,21)
InChIKeySQVPKVYWJQVJSZ-UHFFFAOYSA-N
XLogP3.01
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2-methylphenyl)phenyl]carbamothioyl]benzamide
CID 15175518
2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 833963
N-[4-(benzoylcarbamothioylamino)-2-methylphenyl]benzamide
CID 3311772
[2-(benzoylcarbamothioylamino)-4-methylphenyl]azanium
CID 142919985
3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid
CID 4507526
N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 2920046
N-[(2,5-dimethyl-4-pyridinyl)carbamothioyl]benzamide
CID 163254012
N-[[2-(methanesulfonamido)-4-methylphenyl]carbamothioyl]benzamide
CID 134113825
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
N-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide
CID 13415572
N-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide
CID 11438918
N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide
CID 21314078

Frequently Asked Questions

What is the IUPAC name of N-[(4-amino-2,3-dimethylphenyl)carbamothioyl]benzamide?
The IUPAC name of N-[(4-amino-2,3-dimethylphenyl)carbamothioyl]benzamide (CID 174769046) is N-[(4-amino-2,3-dimethylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(4-amino-2,3-dimethylphenyl)carbamothioyl]benzamide?
The canonical SMILES for N-[(4-amino-2,3-dimethylphenyl)carbamothioyl]benzamide is Cc1c(N)ccc(NC(=S)NC(=O)c2ccccc2)c1C.
What is the InChIKey of N-[(4-amino-2,3-dimethylphenyl)carbamothioyl]benzamide?
The InChIKey is SQVPKVYWJQVJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-10-11(2)14(9-8-13(10)17)18-16(21)19-15(20)12-6-4-3-5-7-12/h3-9H,17H2,1-2H3,(H2,18,19,20,21).
What are the key properties of N-[(4-amino-2,3-dimethylphenyl)carbamothioyl]benzamide?
N-[(4-amino-2,3-dimethylphenyl)carbamothioyl]benzamide has a molecular weight of 299.40 g/mol, XLogP of 3.01, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-amino-2,3-dimethylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 174769046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).