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

C17H19BrN2S — CID 107277851

IUPAC2-bromo-4-(2-tert-butylanilino)benzenecarbothioamide
SMILESCC(C)(C)c1ccccc1Nc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C17H19BrN2S/c1-17(2,3)13-6-4-5-7-15(13)20-11-8-9-12(16(19)21)14(18)10-11/h4-10,20H,1-3H3,(H2,19,21)
InChIKeyIIQJWAQNSFRBEG-UHFFFAOYSA-N
MW363.32 g/mol
LogP5.12
Rot. Bonds3

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

2-bromo-4-(2-tert-butylanilino)benzenecarbothioamide (PubChem CID 107277851) has the molecular formula C17H19BrN2S and a molecular weight of 363.32 g/mol. Its IUPAC name is 2-bromo-4-(2-tert-butylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(2-tert-butylanilino)benzenecarbothioamide
PubChem CID107277851
Molecular FormulaC17H19BrN2S
Molecular Weight363.32 g/mol
Exact Mass362.05
IUPAC Name2-bromo-4-(2-tert-butylanilino)benzenecarbothioamide
SMILESCC(C)(C)c1ccccc1Nc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C17H19BrN2S/c1-17(2,3)13-6-4-5-7-15(13)20-11-8-9-12(16(19)21)14(18)10-11/h4-10,20H,1-3H3,(H2,19,21)
InChIKeyIIQJWAQNSFRBEG-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-bromo-4-(2-iodoanilino)benzenecarbothioamide
CID 107277329
2-bromo-4-(2-propan-2-ylanilino)benzenecarbothioamide
CID 107277202
2-bromo-4-(tert-butylamino)benzenecarbothioamide
CID 107277140
2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide
CID 107277897
2-(4-tert-butylanilino)benzenecarbothioamide
CID 28534235
2-bromo-4-(4-bromo-3-fluoroanilino)benzenecarbothioamide
CID 107277888
2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide
CID 107277894
2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 82867903
N-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide
CID 112736120
2-bromo-4-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide
CID 107277229
5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide
CID 114891166
4-(2-fluoroanilino)-2-methylbenzenecarbothioamide
CID 81279277

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-tert-butylanilino)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(2-tert-butylanilino)benzenecarbothioamide (CID 107277851) is 2-bromo-4-(2-tert-butylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(2-tert-butylanilino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(2-tert-butylanilino)benzenecarbothioamide is CC(C)(C)c1ccccc1Nc1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 2-bromo-4-(2-tert-butylanilino)benzenecarbothioamide?
The InChIKey is IIQJWAQNSFRBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2S/c1-17(2,3)13-6-4-5-7-15(13)20-11-8-9-12(16(19)21)14(18)10-11/h4-10,20H,1-3H3,(H2,19,21).
What are the key properties of 2-bromo-4-(2-tert-butylanilino)benzenecarbothioamide?
2-bromo-4-(2-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 2-bromo-4-(2-tert-butylanilino)benzenecarbothioamide is sourced from PubChem (CID 107277851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).