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

C16H17BrN2S — CID 107277202

IUPAC2-bromo-4-(2-propan-2-ylanilino)benzenecarbothioamide
SMILESCC(C)c1ccccc1Nc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C16H17BrN2S/c1-10(2)12-5-3-4-6-15(12)19-11-7-8-13(16(18)20)14(17)9-11/h3-10,19H,1-2H3,(H2,18,20)
InChIKeyCUTRDJACVVNHAN-UHFFFAOYSA-N
MW349.30 g/mol
LogP4.95
Rot. Bonds4

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

2-bromo-4-(2-propan-2-ylanilino)benzenecarbothioamide (PubChem CID 107277202) has the molecular formula C16H17BrN2S and a molecular weight of 349.30 g/mol. Its IUPAC name is 2-bromo-4-(2-propan-2-ylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(2-propan-2-ylanilino)benzenecarbothioamide
PubChem CID107277202
Molecular FormulaC16H17BrN2S
Molecular Weight349.30 g/mol
Exact Mass348.03
IUPAC Name2-bromo-4-(2-propan-2-ylanilino)benzenecarbothioamide
SMILESCC(C)c1ccccc1Nc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C16H17BrN2S/c1-10(2)12-5-3-4-6-15(12)19-11-7-8-13(16(18)20)14(17)9-11/h3-10,19H,1-2H3,(H2,18,20)
InChIKeyCUTRDJACVVNHAN-UHFFFAOYSA-N
XLogP4.95
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 54.95
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-methyl-4-(2-propan-2-ylanilino)benzenecarbothioamide
CID 81279604
2-bromo-4-(2-methyl-6-propan-2-ylanilino)benzenecarbothioamide
CID 107277229
2-bromo-4-(2-iodoanilino)benzenecarbothioamide
CID 107277329
2-bromo-4-(2-tert-butylanilino)benzenecarbothioamide
CID 107277851
2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide
CID 107277897
2-bromo-4-(4-bromo-3-fluoroanilino)benzenecarbothioamide
CID 107277888
2-bromo-4-(2,6-dichloroanilino)benzenecarbothioamide
CID 107277894
3-(2-propan-2-ylanilino)pyridine-4-carbothioamide
CID 114288058
2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 82867903
1-N-phenyl-4-N-(2-propan-2-ylphenyl)benzene-1,4-diamine
CID 141333643
3-N-(2-propan-2-ylphenyl)benzene-1,3-diamine
CID 43132792
2-bromo-4-(tert-butylamino)benzenecarbothioamide
CID 107277140

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-propan-2-ylanilino)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(2-propan-2-ylanilino)benzenecarbothioamide (CID 107277202) is 2-bromo-4-(2-propan-2-ylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(2-propan-2-ylanilino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(2-propan-2-ylanilino)benzenecarbothioamide is CC(C)c1ccccc1Nc1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 2-bromo-4-(2-propan-2-ylanilino)benzenecarbothioamide?
The InChIKey is CUTRDJACVVNHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2S/c1-10(2)12-5-3-4-6-15(12)19-11-7-8-13(16(18)20)14(17)9-11/h3-10,19H,1-2H3,(H2,18,20).
What are the key properties of 2-bromo-4-(2-propan-2-ylanilino)benzenecarbothioamide?
2-bromo-4-(2-propan-2-ylanilino)benzenecarbothioamide has a molecular weight of 349.30 g/mol, XLogP of 4.95, 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-propan-2-ylanilino)benzenecarbothioamide is sourced from PubChem (CID 107277202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).