N-[(3-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide

C16H15ClN2O3S — CID 1344751

IUPACN-[(3-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C16H15ClN2O3S/c1-21-13-6-10(7-14(9-13)22-2)15(20)19-16(23)18-12-5-3-4-11(17)8-12/h3-9H,1-2H3,(H2,18,19,20,23)
InChIKeyCEQXCHVWIDAYMH-UHFFFAOYSA-N
MW350.83 g/mol
LogP3.48
Rot. Bonds4

About N-[(3-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide

N-[(3-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide (PubChem CID 1344751) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is N-[(3-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide
PubChem CID1344751
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC NameN-[(3-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C16H15ClN2O3S/c1-21-13-6-10(7-14(9-13)22-2)15(20)19-16(23)18-12-5-3-4-11(17)8-12/h3-9H,1-2H3,(H2,18,19,20,23)
InChIKeyCEQXCHVWIDAYMH-UHFFFAOYSA-N
XLogP3.48
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-acetylphenyl)carbamothioyl]-3,5-dimethoxybenzamide
CID 1209253
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 23099208
N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 883458
3-methoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 882848
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
3-bromo-N-[(3-chlorophenyl)carbamothioyl]-4-methylbenzamide
CID 3376205
3-chloro-N-[[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17128107
N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134563
N-[(3-methoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 801924
3-[(3-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 17232103
3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17204735
3-[(4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 802596

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(3-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide (CID 1344751) is N-[(3-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(3-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(3-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC(=S)Nc2cccc(Cl)c2)c1.
What is the InChIKey of N-[(3-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide?
The InChIKey is CEQXCHVWIDAYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-21-13-6-10(7-14(9-13)22-2)15(20)19-16(23)18-12-5-3-4-11(17)8-12/h3-9H,1-2H3,(H2,18,19,20,23).
What are the key properties of N-[(3-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide?
N-[(3-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide has a molecular weight of 350.83 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)carbamothioyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 1344751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).