N-carbamothioyl-3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzamide

C16H13Cl2FN2O3S — CID 132591240

IUPACN-carbamothioyl-3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC(N)=S)cc(Cl)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C16H13Cl2FN2O3S/c1-23-13-5-9(15(22)21-16(20)25)4-12(18)14(13)24-7-8-2-3-10(19)6-11(8)17/h2-6H,7H2,1H3,(H3,20,21,22,25)
InChIKeyIAUNXBULHKOTQE-UHFFFAOYSA-N
MW403.26 g/mol
LogP3.69
Rot. Bonds5

About N-carbamothioyl-3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzamide

N-carbamothioyl-3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzamide (PubChem CID 132591240) has the molecular formula C16H13Cl2FN2O3S and a molecular weight of 403.26 g/mol. Its IUPAC name is N-carbamothioyl-3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzamide.

Molecular Properties

Compound NameN-carbamothioyl-3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzamide
PubChem CID132591240
Molecular FormulaC16H13Cl2FN2O3S
Molecular Weight403.26 g/mol
Exact Mass402.00
IUPAC NameN-carbamothioyl-3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzamide
SMILESCOc1cc(C(=O)NC(N)=S)cc(Cl)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C16H13Cl2FN2O3S/c1-23-13-5-9(15(22)21-16(20)25)4-12(18)14(13)24-7-8-2-3-10(19)6-11(8)17/h2-6H,7H2,1H3,(H3,20,21,22,25)
InChIKeyIAUNXBULHKOTQE-UHFFFAOYSA-N
XLogP3.69
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-carbamothioyl-3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-carbamothioyl-3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxybenzamide
CID 132591227
4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxybenzohydrazide
CID 91681857
N-carbamothioyl-3,5-dichloro-4-[(2-methylphenyl)methoxy]benzamide
CID 132591340
3-bromo-5-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzohydrazide
CID 91685924
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid
CID 91682258
N-carbamothioyl-3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxybenzamide
CID 132591215
5-[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]-2H-tetrazole
CID 132591879
2-[[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66528825
3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzenecarbothioamide
CID 20989280
prop-2-enyl 3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoate
CID 91682255
[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 168532739
N-carbamothioyl-4-[(2,4-dichlorophenyl)methoxy]benzamide
CID 132591174

Frequently Asked Questions

What is the IUPAC name of N-carbamothioyl-3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzamide?
The IUPAC name of N-carbamothioyl-3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzamide (CID 132591240) is N-carbamothioyl-3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzamide.
What is the SMILES notation for N-carbamothioyl-3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzamide?
The canonical SMILES for N-carbamothioyl-3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzamide is COc1cc(C(=O)NC(N)=S)cc(Cl)c1OCc1ccc(F)cc1Cl.
What is the InChIKey of N-carbamothioyl-3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzamide?
The InChIKey is IAUNXBULHKOTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN2O3S/c1-23-13-5-9(15(22)21-16(20)25)4-12(18)14(13)24-7-8-2-3-10(19)6-11(8)17/h2-6H,7H2,1H3,(H3,20,21,22,25).
What are the key properties of N-carbamothioyl-3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzamide?
N-carbamothioyl-3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzamide has a molecular weight of 403.26 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamothioyl-3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzamide is sourced from PubChem (CID 132591240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).