N-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride

C16H15Cl2N3O3S — CID 87563540

IUPACN-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(C(N)=O)cc2)cc1Cl.Cl
InChIInChI=1S/C16H14ClN3O3S.ClH/c1-23-13-7-4-10(8-12(13)17)15(22)20-16(24)19-11-5-2-9(3-6-11)14(18)21;/h2-8H,1H3,(H2,18,21)(H2,19,20,22,24);1H
InChIKeyWPMXAUVQWTVCQO-UHFFFAOYSA-N
MW400.29 g/mol
LogP3.00
Rot. Bonds4

About N-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride

N-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride (PubChem CID 87563540) has the molecular formula C16H15Cl2N3O3S and a molecular weight of 400.29 g/mol. Its IUPAC name is N-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride
PubChem CID87563540
Molecular FormulaC16H15Cl2N3O3S
Molecular Weight400.29 g/mol
Exact Mass399.02
IUPAC NameN-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(C(N)=O)cc2)cc1Cl.Cl
InChIInChI=1S/C16H14ClN3O3S.ClH/c1-23-13-7-4-10(8-12(13)17)15(22)20-16(24)19-11-5-2-9(3-6-11)14(18)21;/h2-8H,1H3,(H2,18,21)(H2,19,20,22,24);1H
InChIKeyWPMXAUVQWTVCQO-UHFFFAOYSA-N
XLogP3.00
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291
N-[(4-carbamoylphenyl)carbamothioyl]-3,4-dichlorobenzamide
CID 87563673
propyl 4-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoate
CID 2278731
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815869
3-chloro-N-[[4-(hexanoylamino)phenyl]carbamothioyl]-4-methoxybenzamide
CID 91310284
N-(4-carbamoylphenyl)-N'-(3-chloro-4-methoxyphenyl)oxamide
CID 108501263
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1242386
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide
CID 5090006
N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1338767
N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1181777
3-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 1338797

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride?
The IUPAC name of N-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride (CID 87563540) is N-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride.
What is the SMILES notation for N-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride?
The canonical SMILES for N-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride is COc1ccc(C(=O)NC(=S)Nc2ccc(C(N)=O)cc2)cc1Cl.Cl.
What is the InChIKey of N-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride?
The InChIKey is WPMXAUVQWTVCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S.ClH/c1-23-13-7-4-10(8-12(13)17)15(22)20-16(24)19-11-5-2-9(3-6-11)14(18)21;/h2-8H,1H3,(H2,18,21)(H2,19,20,22,24);1H.
What are the key properties of N-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride?
N-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride has a molecular weight of 400.29 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride is sourced from PubChem (CID 87563540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).