4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide

C15H14ClNOS — CID 114323054

IUPAC4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide
SMILESCc1ccc(COc2cc(Cl)ccc2C(N)=S)cc1
InChIInChI=1S/C15H14ClNOS/c1-10-2-4-11(5-3-10)9-18-14-8-12(16)6-7-13(14)15(17)19/h2-8H,9H2,1H3,(H2,17,19)
InChIKeyKQJDOXLZLMKAFP-UHFFFAOYSA-N
MW291.80 g/mol
LogP3.86
Rot. Bonds4

About 4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide

4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide (PubChem CID 114323054) has the molecular formula C15H14ClNOS and a molecular weight of 291.80 g/mol. Its IUPAC name is 4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide
PubChem CID114323054
Molecular FormulaC15H14ClNOS
Molecular Weight291.80 g/mol
Exact Mass291.05
IUPAC Name4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide
SMILESCc1ccc(COc2cc(Cl)ccc2C(N)=S)cc1
InChIInChI=1S/C15H14ClNOS/c1-10-2-4-11(5-3-10)9-18-14-8-12(16)6-7-13(14)15(17)19/h2-8H,9H2,1H3,(H2,17,19)
InChIKeyKQJDOXLZLMKAFP-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'}

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Related Compounds

4-chloro-2-(4-methylphenoxy)benzenecarbothioamide
CID 63092156
5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide
CID 62494579
4-chloro-2-[(3-methoxyphenyl)methoxy]benzenecarbothioamide
CID 63093520
4-chloro-2-[(3-fluorophenyl)methoxy]benzenecarbothioamide
CID 114323062
1,4-dichloro-2-[(4-methylphenyl)methoxy]benzene
CID 71651492
2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarbothioamide
CID 63092157
4-chloro-2-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 113277368
4-chloro-2-[(6-methyl-2-pyridinyl)methoxy]benzenecarbothioamide
CID 114323098
5-chloro-2-[(3,4-dichlorophenyl)methoxy]benzenecarbothioamide
CID 20991923
4-chloro-2-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 63094363
5-chloro-2-[(4-methylphenyl)methoxy]aniline
CID 19624539
4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarbothioamide
CID 63094186

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide (CID 114323054) is 4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide is Cc1ccc(COc2cc(Cl)ccc2C(N)=S)cc1.
What is the InChIKey of 4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide?
The InChIKey is KQJDOXLZLMKAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNOS/c1-10-2-4-11(5-3-10)9-18-14-8-12(16)6-7-13(14)15(17)19/h2-8H,9H2,1H3,(H2,17,19).
What are the key properties of 4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide?
4-chloro-2-[(4-methylphenyl)methoxy]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 4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 114323054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).