2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide

C17H18ClNOS — CID 63519107

IUPAC2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide
SMILESCc1cc(Oc2ccc(C(N)=S)c(Cl)c2)ccc1C(C)C
InChIInChI=1S/C17H18ClNOS/c1-10(2)14-6-4-12(8-11(14)3)20-13-5-7-15(17(19)21)16(18)9-13/h4-10H,1-3H3,(H2,19,21)
InChIKeyALPPQJCITNTCAX-UHFFFAOYSA-N
MW319.86 g/mol
LogP5.20
Rot. Bonds4

About 2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide

2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide (PubChem CID 63519107) has the molecular formula C17H18ClNOS and a molecular weight of 319.86 g/mol. Its IUPAC name is 2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide
PubChem CID63519107
Molecular FormulaC17H18ClNOS
Molecular Weight319.86 g/mol
Exact Mass319.08
IUPAC Name2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide
SMILESCc1cc(Oc2ccc(C(N)=S)c(Cl)c2)ccc1C(C)C
InChIInChI=1S/C17H18ClNOS/c1-10(2)14-6-4-12(8-11(14)3)20-13-5-7-15(17(19)21)16(18)9-13/h4-10H,1-3H3,(H2,19,21)
InChIKeyALPPQJCITNTCAX-UHFFFAOYSA-N
XLogP5.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.86
LogP ≤ 55.20
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

2-chloro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide
CID 63518585
2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide
CID 62948319
2-bromo-4-(4-chloro-3-methylphenoxy)benzenecarbothioamide
CID 107278307
4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide
CID 63519632
2-chloro-4-(4-ethylphenoxy)benzenecarbothioamide
CID 55152064
2-bromo-4-(4-chloro-3,5-dimethylphenoxy)benzenecarbothioamide
CID 107278341
2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
CID 63518433
2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 63519627
4-chloro-2-(3-methyl-4-propan-2-ylphenoxy)benzenecarboximidamide
CID 63523806
2-bromo-4-(3,4-dimethylphenoxy)benzenecarbothioamide
CID 107278286
2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 107278354
2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide
CID 102724196

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide (CID 63519107) is 2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide is Cc1cc(Oc2ccc(C(N)=S)c(Cl)c2)ccc1C(C)C.
What is the InChIKey of 2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide?
The InChIKey is ALPPQJCITNTCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNOS/c1-10(2)14-6-4-12(8-11(14)3)20-13-5-7-15(17(19)21)16(18)9-13/h4-10H,1-3H3,(H2,19,21).
What are the key properties of 2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide?
2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide has a molecular weight of 319.86 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 63519107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).