5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide

C17H19BrN2S — CID 114891166

IUPAC5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide
SMILESCC(C)(C)c1ccc(Nc2ccc(Br)cc2C(N)=S)cc1
InChIInChI=1S/C17H19BrN2S/c1-17(2,3)11-4-7-13(8-5-11)20-15-9-6-12(18)10-14(15)16(19)21/h4-10,20H,1-3H3,(H2,19,21)
InChIKeyZNDHZZJIGTUEQO-UHFFFAOYSA-N
MW363.32 g/mol
LogP5.12
Rot. Bonds3

About 5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide

5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide (PubChem CID 114891166) has the molecular formula C17H19BrN2S and a molecular weight of 363.32 g/mol. Its IUPAC name is 5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide
PubChem CID114891166
Molecular FormulaC17H19BrN2S
Molecular Weight363.32 g/mol
Exact Mass362.05
IUPAC Name5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide
SMILESCC(C)(C)c1ccc(Nc2ccc(Br)cc2C(N)=S)cc1
InChIInChI=1S/C17H19BrN2S/c1-17(2,3)11-4-7-13(8-5-11)20-15-9-6-12(18)10-14(15)16(19)21/h4-10,20H,1-3H3,(H2,19,21)
InChIKeyZNDHZZJIGTUEQO-UHFFFAOYSA-N
XLogP5.12
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.32
LogP ≤ 55.12
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

2-anilino-5-bromobenzenecarbothioamide
CID 114891111
2-(4-tert-butylanilino)benzenecarbothioamide
CID 28534235
5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide
CID 114891148
5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide
CID 107574743
5-bromo-2-(4-propoxyanilino)benzenecarbothioamide
CID 114891694
5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide
CID 114891146
5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114891364
5-bromo-2-(3-methoxyanilino)benzenecarbothioamide
CID 114891258
5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide
CID 114891504
5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide
CID 114891968
5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
CID 103586202
5-bromo-2-(propylamino)benzenecarbothioamide
CID 114891112

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide (CID 114891166) is 5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide is CC(C)(C)c1ccc(Nc2ccc(Br)cc2C(N)=S)cc1.
What is the InChIKey of 5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide?
The InChIKey is ZNDHZZJIGTUEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2S/c1-17(2,3)11-4-7-13(8-5-11)20-15-9-6-12(18)10-14(15)16(19)21/h4-10,20H,1-3H3,(H2,19,21).
What are the key properties of 5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide?
5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide has a molecular weight of 363.32 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide is sourced from PubChem (CID 114891166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).