2-[(2-chloro-4-methylphenoxy)methyl]benzenecarbothioamide

C15H14ClNOS — CID 55104289

IUPAC2-[(2-chloro-4-methylphenoxy)methyl]benzenecarbothioamide
SMILESCc1ccc(OCc2ccccc2C(N)=S)c(Cl)c1
InChIInChI=1S/C15H14ClNOS/c1-10-6-7-14(13(16)8-10)18-9-11-4-2-3-5-12(11)15(17)19/h2-8H,9H2,1H3,(H2,17,19)
InChIKeyRHSIKSXMFMHHHK-UHFFFAOYSA-N
MW291.80 g/mol
LogP3.86
Rot. Bonds4

About 2-[(2-chloro-4-methylphenoxy)methyl]benzenecarbothioamide

2-[(2-chloro-4-methylphenoxy)methyl]benzenecarbothioamide (PubChem CID 55104289) has the molecular formula C15H14ClNOS and a molecular weight of 291.80 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenoxy)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenoxy)methyl]benzenecarbothioamide
PubChem CID55104289
Molecular FormulaC15H14ClNOS
Molecular Weight291.80 g/mol
Exact Mass291.05
IUPAC Name2-[(2-chloro-4-methylphenoxy)methyl]benzenecarbothioamide
SMILESCc1ccc(OCc2ccccc2C(N)=S)c(Cl)c1
InChIInChI=1S/C15H14ClNOS/c1-10-6-7-14(13(16)8-10)18-9-11-4-2-3-5-12(11)15(17)19/h2-8H,9H2,1H3,(H2,17,19)
InChIKeyRHSIKSXMFMHHHK-UHFFFAOYSA-N
XLogP3.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2-chloro-4-methylphenoxy)methyl]benzenecarbothioamide 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

3-[(2-chloro-5-methylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116075
2-[2-[(2-chloro-4-methylphenoxy)methyl]phenyl]acetohydrazide
CID 115465245
2-[(2-chloro-4-fluorophenoxy)methyl]-5-fluorobenzenecarbothioamide
CID 63292648
2-[(2-bromo-4-methylphenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 43200113
N'-hydroxy-2-[(2-methoxy-4-methylphenoxy)methyl]benzenecarboximidamide
CID 24704473
3-chloro-4-[(2-fluorophenyl)methoxy]benzenecarbothioamide
CID 61389088
2-[(2-chlorophenyl)methoxy]-5-methylaniline
CID 39350494
4-chloro-2-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 63094363
2-[(2,4-dichlorophenoxy)methyl]-4-fluorobenzenecarbothioamide
CID 64764509
5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide
CID 102855956
2-[(2-chloro-4-methylphenyl)methoxy]-6-fluorobenzenecarbothioamide
CID 106863550
2-[(3,5-difluorophenoxy)methyl]benzenecarbothioamide
CID 62783746

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenoxy)methyl]benzenecarbothioamide?
The IUPAC name of 2-[(2-chloro-4-methylphenoxy)methyl]benzenecarbothioamide (CID 55104289) is 2-[(2-chloro-4-methylphenoxy)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(2-chloro-4-methylphenoxy)methyl]benzenecarbothioamide?
The canonical SMILES for 2-[(2-chloro-4-methylphenoxy)methyl]benzenecarbothioamide is Cc1ccc(OCc2ccccc2C(N)=S)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-methylphenoxy)methyl]benzenecarbothioamide?
The InChIKey is RHSIKSXMFMHHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNOS/c1-10-6-7-14(13(16)8-10)18-9-11-4-2-3-5-12(11)15(17)19/h2-8H,9H2,1H3,(H2,17,19).
What are the key properties of 2-[(2-chloro-4-methylphenoxy)methyl]benzenecarbothioamide?
2-[(2-chloro-4-methylphenoxy)methyl]benzenecarbothioamide has a molecular weight of 291.80 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylphenoxy)methyl]benzenecarbothioamide is sourced from PubChem (CID 55104289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).