N-[(3-methoxyphenyl)carbamothioyl]-4-methylbenzamide

C16H16N2O2S — CID 801924

IUPACN-[(3-methoxyphenyl)carbamothioyl]-4-methylbenzamide
SMILESCOc1cccc(NC(=S)NC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C16H16N2O2S/c1-11-6-8-12(9-7-11)15(19)18-16(21)17-13-4-3-5-14(10-13)20-2/h3-10H,1-2H3,(H2,17,18,19,21)
InChIKeyKJHIOIIDZYNYTO-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.13
Rot. Bonds3

About N-[(3-methoxyphenyl)carbamothioyl]-4-methylbenzamide

N-[(3-methoxyphenyl)carbamothioyl]-4-methylbenzamide (PubChem CID 801924) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)carbamothioyl]-4-methylbenzamide
PubChem CID801924
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC NameN-[(3-methoxyphenyl)carbamothioyl]-4-methylbenzamide
SMILESCOc1cccc(NC(=S)NC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C16H16N2O2S/c1-11-6-8-12(9-7-11)15(19)18-16(21)17-13-4-3-5-14(10-13)20-2/h3-10H,1-2H3,(H2,17,18,19,21)
InChIKeyKJHIOIIDZYNYTO-UHFFFAOYSA-N
XLogP3.13
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 882848
N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 17094900
2,6-dimethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 954556
3,4,5-triethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1048188
3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 802596
4-(2-ethoxyethoxy)-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17112903
N-[(3-methoxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949028
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 817326
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17169981
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 23099208
5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1018546

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[(3-methoxyphenyl)carbamothioyl]-4-methylbenzamide (CID 801924) is N-[(3-methoxyphenyl)carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[(3-methoxyphenyl)carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[(3-methoxyphenyl)carbamothioyl]-4-methylbenzamide is COc1cccc(NC(=S)NC(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)carbamothioyl]-4-methylbenzamide?
The InChIKey is KJHIOIIDZYNYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-11-6-8-12(9-7-11)15(19)18-16(21)17-13-4-3-5-14(10-13)20-2/h3-10H,1-2H3,(H2,17,18,19,21).
What are the key properties of N-[(3-methoxyphenyl)carbamothioyl]-4-methylbenzamide?
N-[(3-methoxyphenyl)carbamothioyl]-4-methylbenzamide has a molecular weight of 300.38 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 801924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).