5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide

C15H14ClNO2S — CID 62494579

IUPAC5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide
SMILESCOc1ccc(COc2ccc(Cl)cc2C(N)=S)cc1
InChIInChI=1S/C15H14ClNO2S/c1-18-12-5-2-10(3-6-12)9-19-14-7-4-11(16)8-13(14)15(17)20/h2-8H,9H2,1H3,(H2,17,20)
InChIKeyYKDADCWGSZUYNM-UHFFFAOYSA-N
MW307.80 g/mol
LogP3.56
Rot. Bonds5

About 5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide

5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide (PubChem CID 62494579) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is 5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide
PubChem CID62494579
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide
SMILESCOc1ccc(COc2ccc(Cl)cc2C(N)=S)cc1
InChIInChI=1S/C15H14ClNO2S/c1-18-12-5-2-10(3-6-12)9-19-14-7-4-11(16)8-13(14)15(17)20/h2-8H,9H2,1H3,(H2,17,20)
InChIKeyYKDADCWGSZUYNM-UHFFFAOYSA-N
XLogP3.56
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[(3,4-dichlorophenyl)methoxy]benzenecarbothioamide
CID 20991923
4-chloro-2-[(3-methoxyphenyl)methoxy]benzenecarbothioamide
CID 63093520
4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 114323054
[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methanol
CID 43141927
2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzenecarbothioamide
CID 62494738
2-[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]acetic acid
CID 139026989
2-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 43212927
5-chloro-2-(4-ethylphenoxy)benzenecarbothioamide
CID 63518243
3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656366
5-chloro-2-(4-propylphenoxy)benzenecarbothioamide
CID 63518437
5-chloro-2-[(4-chlorophenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 77056964
4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 63092139

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide (CID 62494579) is 5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide is COc1ccc(COc2ccc(Cl)cc2C(N)=S)cc1.
What is the InChIKey of 5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide?
The InChIKey is YKDADCWGSZUYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c1-18-12-5-2-10(3-6-12)9-19-14-7-4-11(16)8-13(14)15(17)20/h2-8H,9H2,1H3,(H2,17,20).
What are the key properties of 5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide?
5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide has a molecular weight of 307.80 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 62494579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).