N,N-dimethyl-2-(phenylcarbamothioylamino)benzamide

C16H17N3OS — CID 4942406

IUPACN,N-dimethyl-2-(phenylcarbamothioylamino)benzamide
SMILESCN(C)C(=O)c1ccccc1NC(=S)Nc1ccccc1
InChIInChI=1S/C16H17N3OS/c1-19(2)15(20)13-10-6-7-11-14(13)18-16(21)17-12-8-4-3-5-9-12/h3-11H,1-2H3,(H2,17,18,21)
InChIKeyUUBUSCQQQNTZCO-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.20
Rot. Bonds3

About N,N-dimethyl-2-(phenylcarbamothioylamino)benzamide

N,N-dimethyl-2-(phenylcarbamothioylamino)benzamide (PubChem CID 4942406) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is N,N-dimethyl-2-(phenylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN,N-dimethyl-2-(phenylcarbamothioylamino)benzamide
PubChem CID4942406
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC NameN,N-dimethyl-2-(phenylcarbamothioylamino)benzamide
SMILESCN(C)C(=O)c1ccccc1NC(=S)Nc1ccccc1
InChIInChI=1S/C16H17N3OS/c1-19(2)15(20)13-10-6-7-11-14(13)18-16(21)17-12-8-4-3-5-9-12/h3-11H,1-2H3,(H2,17,18,21)
InChIKeyUUBUSCQQQNTZCO-UHFFFAOYSA-N
XLogP3.20
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid
CID 110193653
methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate
CID 971999
1-[2-(4-chlorobenzoyl)phenyl]-3-phenylthiourea
CID 1235704
N,N'-bis[2-(dimethylcarbamoyl)phenyl]pentanediamide
CID 4943067
2-(cyclopentanecarbonylamino)-N,N-dimethylbenzamide
CID 39233266
methyl 5-[[3-methoxycarbonyl-4-(phenylcarbamothioylamino)phenyl]diselanyl]-2-(phenylcarbamothioylamino)benzoate
CID 171447869
1-(3-acetylphenyl)-3-(2-benzoylphenyl)thiourea
CID 19648824
2-[(4-fluorophenyl)carbamothioylamino]benzamide
CID 969266
N-(4-anilinophenyl)-2-(ethylcarbamothioylamino)benzamide
CID 4942201
1-(2-acetylphenyl)-3-(4-methoxyphenyl)thiourea
CID 4848252
2-[(3-chlorophenyl)carbamothioylamino]benzoic acid
CID 91687128
N,N-dimethyl-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide
CID 4942669

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(phenylcarbamothioylamino)benzamide?
The IUPAC name of N,N-dimethyl-2-(phenylcarbamothioylamino)benzamide (CID 4942406) is N,N-dimethyl-2-(phenylcarbamothioylamino)benzamide.
What is the SMILES notation for N,N-dimethyl-2-(phenylcarbamothioylamino)benzamide?
The canonical SMILES for N,N-dimethyl-2-(phenylcarbamothioylamino)benzamide is CN(C)C(=O)c1ccccc1NC(=S)Nc1ccccc1.
What is the InChIKey of N,N-dimethyl-2-(phenylcarbamothioylamino)benzamide?
The InChIKey is UUBUSCQQQNTZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-19(2)15(20)13-10-6-7-11-14(13)18-16(21)17-12-8-4-3-5-9-12/h3-11H,1-2H3,(H2,17,18,21).
What are the key properties of N,N-dimethyl-2-(phenylcarbamothioylamino)benzamide?
N,N-dimethyl-2-(phenylcarbamothioylamino)benzamide has a molecular weight of 299.40 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(phenylcarbamothioylamino)benzamide is sourced from PubChem (CID 4942406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).