4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide

C17H18ClNOS — CID 63519632

IUPAC4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide
SMILESCC(C)(C)c1ccc(Oc2ccc(C(N)=S)c(Cl)c2)cc1
InChIInChI=1S/C17H18ClNOS/c1-17(2,3)11-4-6-12(7-5-11)20-13-8-9-14(16(19)21)15(18)10-13/h4-10H,1-3H3,(H2,19,21)
InChIKeyALLLMRXMSPGYHY-UHFFFAOYSA-N
MW319.86 g/mol
LogP5.06
Rot. Bonds3

About 4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide

4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide (PubChem CID 63519632) has the molecular formula C17H18ClNOS and a molecular weight of 319.86 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide
PubChem CID63519632
Molecular FormulaC17H18ClNOS
Molecular Weight319.86 g/mol
Exact Mass319.08
IUPAC Name4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide
SMILESCC(C)(C)c1ccc(Oc2ccc(C(N)=S)c(Cl)c2)cc1
InChIInChI=1S/C17H18ClNOS/c1-17(2,3)11-4-6-12(7-5-11)20-13-8-9-14(16(19)21)15(18)10-13/h4-10H,1-3H3,(H2,19,21)
InChIKeyALLLMRXMSPGYHY-UHFFFAOYSA-N
XLogP5.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.86
LogP ≤ 55.06
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-(4-ethylphenoxy)benzenecarbothioamide
CID 55152064
4-(4-tert-butylphenoxy)-2-chlorobenzoic acid
CID 63512968
2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
CID 63518433
2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 63519627
2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide
CID 63519107
2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide
CID 62948319
5-(4-tert-butylphenoxy)-2-carbamoylbenzoic acid
CID 168918436
2-chloro-4-[3-(methoxymethyl)phenoxy]benzenecarbothioamide
CID 63986771
2-bromo-4-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 107278354
4-(2-bromophenoxy)-2-chlorobenzenecarbothioamide
CID 62947645
2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide
CID 62948650
2-chloro-4-(5-methyl-2-propan-2-ylphenoxy)benzenecarbothioamide
CID 63518585

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide?
The IUPAC name of 4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide (CID 63519632) is 4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide?
The canonical SMILES for 4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide is CC(C)(C)c1ccc(Oc2ccc(C(N)=S)c(Cl)c2)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide?
The InChIKey is ALLLMRXMSPGYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNOS/c1-17(2,3)11-4-6-12(7-5-11)20-13-8-9-14(16(19)21)15(18)10-13/h4-10H,1-3H3,(H2,19,21).
What are the key properties of 4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide?
4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide has a molecular weight of 319.86 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide is sourced from PubChem (CID 63519632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).