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

C17H19BrN2S — CID 107277229

IUPAC2-bromo-4-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide
SMILESCc1cccc(C(C)C)c1Nc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C17H19BrN2S/c1-10(2)13-6-4-5-11(3)16(13)20-12-7-8-14(17(19)21)15(18)9-12/h4-10,20H,1-3H3,(H2,19,21)
InChIKeyJWTGAIUDGCOEIN-UHFFFAOYSA-N
MW363.32 g/mol
LogP5.26
Rot. Bonds4

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

2-bromo-4-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide (PubChem CID 107277229) has the molecular formula C17H19BrN2S and a molecular weight of 363.32 g/mol. Its IUPAC name is 2-bromo-4-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide
PubChem CID107277229
Molecular FormulaC17H19BrN2S
Molecular Weight363.32 g/mol
Exact Mass362.05
IUPAC Name2-bromo-4-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide
SMILESCc1cccc(C(C)C)c1Nc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C17H19BrN2S/c1-10(2)13-6-4-5-11(3)16(13)20-12-7-8-14(17(19)21)15(18)9-12/h4-10,20H,1-3H3,(H2,19,21)
InChIKeyJWTGAIUDGCOEIN-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-propan-2-ylanilino)benzenecarbothioamide
CID 107277202
4-bromo-2-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide
CID 114902647
2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide
CID 107277894
2-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide
CID 81279604
4-N-(2-methyl-6-propan-2-ylphenyl)benzene-1,4-diamine
CID 82292814
2-bromo-4-(4-bromo-3-fluoroanilino)benzenecarbothioamide
CID 107277888
2-methyl-4-(3-methylanilino)benzenecarbothioamide
CID 81279626
2-bromo-4-(2-iodoanilino)benzenecarbothioamide
CID 107277329
2-bromo-4-(2-tert-butylanilino)benzenecarbothioamide
CID 107277851
2-bromo-4-[1-(diethylamino)propan-2-ylamino]benzenecarbothioamide
CID 107277683
2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
CID 107277529
2-bromo-4-(tert-butylamino)benzenecarbothioamide
CID 107277140

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide (CID 107277229) is 2-bromo-4-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide is Cc1cccc(C(C)C)c1Nc1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 2-bromo-4-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide?
The InChIKey is JWTGAIUDGCOEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2S/c1-10(2)13-6-4-5-11(3)16(13)20-12-7-8-14(17(19)21)15(18)9-12/h4-10,20H,1-3H3,(H2,19,21).
What are the key properties of 2-bromo-4-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide?
2-bromo-4-(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 2-bromo-4-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide is sourced from PubChem (CID 107277229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).