4-bromo-2-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide

C17H19BrN2S — CID 114902647

IUPAC4-bromo-2-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide
SMILESCc1cccc(C(C)C)c1Nc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C17H19BrN2S/c1-10(2)13-6-4-5-11(3)16(13)20-15-9-12(18)7-8-14(15)17(19)21/h4-10,20H,1-3H3,(H2,19,21)
InChIKeyPIBJMTAEJKYJOU-UHFFFAOYSA-N
MW363.32 g/mol
LogP5.26
Rot. Bonds4

About 4-bromo-2-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide

4-bromo-2-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide (PubChem CID 114902647) has the molecular formula C17H19BrN2S and a molecular weight of 363.32 g/mol. Its IUPAC name is 4-bromo-2-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide
PubChem CID114902647
Molecular FormulaC17H19BrN2S
Molecular Weight363.32 g/mol
Exact Mass362.05
IUPAC Name4-bromo-2-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide
SMILESCc1cccc(C(C)C)c1Nc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C17H19BrN2S/c1-10(2)13-6-4-5-11(3)16(13)20-15-9-12(18)7-8-14(15)17(19)21/h4-10,20H,1-3H3,(H2,19,21)
InChIKeyPIBJMTAEJKYJOU-UHFFFAOYSA-N
XLogP5.26
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.32
LogP ≤ 55.26
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-methyl-6-propan-2-ylanilino)benzenecarbothioamide
CID 107277229
4-bromo-2-(2-bromo-3-methylanilino)benzenecarbothioamide
CID 114903416
4-bromo-2-(2,5-dichloro-4-methylanilino)benzenecarbothioamide
CID 114903509
5-bromo-N-(2-methyl-6-propan-2-ylphenyl)pyridin-2-amine
CID 63463659
4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzenecarbothioamide
CID 114903557
N-(5-bromo-2-carbamothioylphenyl)-2-chloro-3-methylbenzamide
CID 107798763
2-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide
CID 81279604
4-bromo-2-(2-methoxyanilino)benzenecarbothioamide
CID 114902588
4-(5-bromo-2-methylanilino)-2-chlorobenzenecarbothioamide
CID 62948625
2-bromo-4-(2-propan-2-ylanilino)benzenecarbothioamide
CID 107277202
N-(5-bromo-2-carbamothioylphenyl)-2-(2-methylphenyl)acetamide
CID 107798725
2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide
CID 107635657

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide (CID 114902647) is 4-bromo-2-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide is Cc1cccc(C(C)C)c1Nc1cc(Br)ccc1C(N)=S.
What is the InChIKey of 4-bromo-2-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide?
The InChIKey is PIBJMTAEJKYJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2S/c1-10(2)13-6-4-5-11(3)16(13)20-15-9-12(18)7-8-14(15)17(19)21/h4-10,20H,1-3H3,(H2,19,21).
What are the key properties of 4-bromo-2-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide?
4-bromo-2-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide has a molecular weight of 363.32 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide is sourced from PubChem (CID 114902647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).