4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide

C17H19ClN2S — CID 63513244

IUPAC4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide
SMILESCC(C)(C)c1ccc(Nc2ccc(C(N)=S)cc2Cl)cc1
InChIInChI=1S/C17H19ClN2S/c1-17(2,3)12-5-7-13(8-6-12)20-15-9-4-11(16(19)21)10-14(15)18/h4-10,20H,1-3H3,(H2,19,21)
InChIKeyBYNHGFLDCWKMNY-UHFFFAOYSA-N
MW318.87 g/mol
LogP5.02
Rot. Bonds3

About 4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide

4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide (PubChem CID 63513244) has the molecular formula C17H19ClN2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide
PubChem CID63513244
Molecular FormulaC17H19ClN2S
Molecular Weight318.87 g/mol
Exact Mass318.10
IUPAC Name4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide
SMILESCC(C)(C)c1ccc(Nc2ccc(C(N)=S)cc2Cl)cc1
InChIInChI=1S/C17H19ClN2S/c1-17(2,3)12-5-7-13(8-6-12)20-15-9-4-11(16(19)21)10-14(15)18/h4-10,20H,1-3H3,(H2,19,21)
InChIKeyBYNHGFLDCWKMNY-UHFFFAOYSA-N
XLogP5.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.87
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(4-methylanilino)benzenecarbothioamide
CID 63086941
3-chloro-4-(2-chloro-4-methylanilino)benzenecarbothioamide
CID 63520106
3-chloro-4-(3,5-dichloroanilino)benzenecarbothioamide
CID 63517995
3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide
CID 63086601
3-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 63520651
3-chloro-4-(3,4-difluoroanilino)benzenecarbothioamide
CID 63087780
3-chloro-4-(2-chloro-4-iodoanilino)benzenecarbothioamide
CID 107606743
3-chloro-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63087278
5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide
CID 114891166
4-(2,4-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657727
3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide
CID 79766712
3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide
CID 63087463

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide?
The IUPAC name of 4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide (CID 63513244) is 4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide?
The canonical SMILES for 4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide is CC(C)(C)c1ccc(Nc2ccc(C(N)=S)cc2Cl)cc1.
What is the InChIKey of 4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide?
The InChIKey is BYNHGFLDCWKMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2S/c1-17(2,3)12-5-7-13(8-6-12)20-15-9-4-11(16(19)21)10-14(15)18/h4-10,20H,1-3H3,(H2,19,21).
What are the key properties of 4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide?
4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide has a molecular weight of 318.87 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide is sourced from PubChem (CID 63513244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).