N-(anilinocarbamothioyl)-2,4-dimethylbenzamide

C16H17N3OS — CID 961028

IUPACN-(anilinocarbamothioyl)-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)NNc2ccccc2)c(C)c1
InChIInChI=1S/C16H17N3OS/c1-11-8-9-14(12(2)10-11)15(20)17-16(21)19-18-13-6-4-3-5-7-13/h3-10,18H,1-2H3,(H2,17,19,20,21)
InChIKeyKHVRPSFXNPHODA-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.93
Rot. Bonds3

About N-(anilinocarbamothioyl)-2,4-dimethylbenzamide

N-(anilinocarbamothioyl)-2,4-dimethylbenzamide (PubChem CID 961028) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is N-(anilinocarbamothioyl)-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(anilinocarbamothioyl)-2,4-dimethylbenzamide
PubChem CID961028
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC NameN-(anilinocarbamothioyl)-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)NNc2ccccc2)c(C)c1
InChIInChI=1S/C16H17N3OS/c1-11-8-9-14(12(2)10-11)15(20)17-16(21)19-18-13-6-4-3-5-7-13/h3-10,18H,1-2H3,(H2,17,19,20,21)
InChIKeyKHVRPSFXNPHODA-UHFFFAOYSA-N
XLogP2.93
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.93
H-Bond Donors ≤ 53
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

2,4-dimethyl-N-[(4-nitroanilino)carbamothioyl]benzamide
CID 4991494
N-(anilinocarbamothioyl)-3,4-dimethylbenzamide
CID 17100202
2,4-dimethyl-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 961010
2,4-dimethyl-N-(naphthalen-2-ylcarbamothioyl)benzamide
CID 961000
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide
CID 3528413
2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 960977
2,4-dimethyl-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]benzamide
CID 3470943
1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylphenyl)thiourea
CID 8616409
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
N-(anilinocarbamothioyl)thiophene-2-carboxamide
CID 17100252
N-(anilinocarbamothioyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17100249
1-(4-methylanilino)-3-phenylthiourea
CID 3293751

Frequently Asked Questions

What is the IUPAC name of N-(anilinocarbamothioyl)-2,4-dimethylbenzamide?
The IUPAC name of N-(anilinocarbamothioyl)-2,4-dimethylbenzamide (CID 961028) is N-(anilinocarbamothioyl)-2,4-dimethylbenzamide.
What is the SMILES notation for N-(anilinocarbamothioyl)-2,4-dimethylbenzamide?
The canonical SMILES for N-(anilinocarbamothioyl)-2,4-dimethylbenzamide is Cc1ccc(C(=O)NC(=S)NNc2ccccc2)c(C)c1.
What is the InChIKey of N-(anilinocarbamothioyl)-2,4-dimethylbenzamide?
The InChIKey is KHVRPSFXNPHODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-11-8-9-14(12(2)10-11)15(20)17-16(21)19-18-13-6-4-3-5-7-13/h3-10,18H,1-2H3,(H2,17,19,20,21).
What are the key properties of N-(anilinocarbamothioyl)-2,4-dimethylbenzamide?
N-(anilinocarbamothioyl)-2,4-dimethylbenzamide has a molecular weight of 299.40 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(anilinocarbamothioyl)-2,4-dimethylbenzamide is sourced from PubChem (CID 961028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).