S-methyl N-(3-chloro-4-phenoxyphenyl)carbamothioate

C14H12ClNO2S — CID 12806991

IUPACS-methyl N-(3-chloro-4-phenoxyphenyl)carbamothioate
SMILESCSC(=O)Nc1ccc(Oc2ccccc2)c(Cl)c1
InChIInChI=1S/C14H12ClNO2S/c1-19-14(17)16-10-7-8-13(12(15)9-10)18-11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17)
InChIKeySXCKZPGLBLTXSD-UHFFFAOYSA-N
MW293.78 g/mol
LogP5.03
Rot. Bonds3

About S-methyl N-(3-chloro-4-phenoxyphenyl)carbamothioate

S-methyl N-(3-chloro-4-phenoxyphenyl)carbamothioate (PubChem CID 12806991) has the molecular formula C14H12ClNO2S and a molecular weight of 293.78 g/mol. Its IUPAC name is S-methyl N-(3-chloro-4-phenoxyphenyl)carbamothioate.

Molecular Properties

Compound NameS-methyl N-(3-chloro-4-phenoxyphenyl)carbamothioate
PubChem CID12806991
Molecular FormulaC14H12ClNO2S
Molecular Weight293.78 g/mol
Exact Mass293.03
IUPAC NameS-methyl N-(3-chloro-4-phenoxyphenyl)carbamothioate
SMILESCSC(=O)Nc1ccc(Oc2ccccc2)c(Cl)c1
InChIInChI=1S/C14H12ClNO2S/c1-19-14(17)16-10-7-8-13(12(15)9-10)18-11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17)
InChIKeySXCKZPGLBLTXSD-UHFFFAOYSA-N
XLogP5.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.78
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-methyl N-(3-chloro-4-phenoxyphenyl)carbamothioate 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

1-(3-chloro-4-phenoxyphenyl)-3-methylurea
CID 139434055
S-methyl N-(3,4-dichlorophenyl)carbamothioate
CID 23273770
2-chloro-N-[(3-chloro-4-phenoxyphenyl)carbamoyl]benzamide
CID 13186092
S-methyl N-[4-(4-phenylphenoxy)phenyl]carbamothioate
CID 71413210
1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 53489432
N-[3-chloro-4-(4-methylphenoxy)phenyl]carbamate
CID 23451831
N-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxybenzamide
CID 12598084
2-chloro-N-[[3-chloro-4-(4-chlorophenoxy)phenyl]carbamoyl]benzamide
CID 44561285
4-[3-chloro-4-(4-chlorophenoxy)anilino]-4-oxobutanoic acid
CID 3746788
N'-(4-chloro-2,5-dimethoxyphenyl)-N-(4-phenoxyphenyl)oxamide
CID 108511701
N-[3-chloro-4-[4-(hydroxymethyl)phenoxy]phenyl]-2,2-dimethylpropanamide
CID 132591041
ethyl 4-(4-acetamido-2-chlorophenoxy)benzoate
CID 132591036

Frequently Asked Questions

What is the IUPAC name of S-methyl N-(3-chloro-4-phenoxyphenyl)carbamothioate?
The IUPAC name of S-methyl N-(3-chloro-4-phenoxyphenyl)carbamothioate (CID 12806991) is S-methyl N-(3-chloro-4-phenoxyphenyl)carbamothioate.
What is the SMILES notation for S-methyl N-(3-chloro-4-phenoxyphenyl)carbamothioate?
The canonical SMILES for S-methyl N-(3-chloro-4-phenoxyphenyl)carbamothioate is CSC(=O)Nc1ccc(Oc2ccccc2)c(Cl)c1.
What is the InChIKey of S-methyl N-(3-chloro-4-phenoxyphenyl)carbamothioate?
The InChIKey is SXCKZPGLBLTXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S/c1-19-14(17)16-10-7-8-13(12(15)9-10)18-11-5-3-2-4-6-11/h2-9H,1H3,(H,16,17).
What are the key properties of S-methyl N-(3-chloro-4-phenoxyphenyl)carbamothioate?
S-methyl N-(3-chloro-4-phenoxyphenyl)carbamothioate has a molecular weight of 293.78 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-(3-chloro-4-phenoxyphenyl)carbamothioate is sourced from PubChem (CID 12806991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).