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

C11H15BrN2S — CID 107277140

IUPAC2-bromo-4-(tert-butylamino)benzenecarbothioamide
SMILESCC(C)(C)Nc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C11H15BrN2S/c1-11(2,3)14-7-4-5-8(10(13)15)9(12)6-7/h4-6,14H,1-3H3,(H2,13,15)
InChIKeyIKMJWZLGAMHXAF-UHFFFAOYSA-N
MW287.23 g/mol
LogP3.29
Rot. Bonds2

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

2-bromo-4-(tert-butylamino)benzenecarbothioamide (PubChem CID 107277140) has the molecular formula C11H15BrN2S and a molecular weight of 287.23 g/mol. Its IUPAC name is 2-bromo-4-(tert-butylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(tert-butylamino)benzenecarbothioamide
PubChem CID107277140
Molecular FormulaC11H15BrN2S
Molecular Weight287.23 g/mol
Exact Mass286.01
IUPAC Name2-bromo-4-(tert-butylamino)benzenecarbothioamide
SMILESCC(C)(C)Nc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C11H15BrN2S/c1-11(2,3)14-7-4-5-8(10(13)15)9(12)6-7/h4-6,14H,1-3H3,(H2,13,15)
InChIKeyIKMJWZLGAMHXAF-UHFFFAOYSA-N
XLogP3.29
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 53.29
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-methylbutylamino)benzenecarbothioamide
CID 107277738
N-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide
CID 112736120
2-bromo-4-(2-tert-butylanilino)benzenecarbothioamide
CID 107277851
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide
CID 106010373
2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide
CID 107277358
2-(3-bromo-4-carbamothioylanilino)-N-ethyl-N-methylacetamide
CID 114132816
2-(3-bromo-4-carbamothioylanilino)-N-propylacetamide
CID 107277391
2-bromo-4-(4-bromo-3-fluoroanilino)benzenecarbothioamide
CID 107277888
2-bromo-4-(4-methoxybutylamino)benzenecarbothioamide
CID 107277648
2-bromo-4-[1-(diethylamino)propan-2-ylamino]benzenecarbothioamide
CID 107277683
2-bromo-4-(cyclobutylamino)benzenecarbothioamide
CID 107277725
2-bromo-4-(2,3-dimethoxypropylamino)benzenecarbothioamide
CID 114100259

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(tert-butylamino)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(tert-butylamino)benzenecarbothioamide (CID 107277140) is 2-bromo-4-(tert-butylamino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(tert-butylamino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(tert-butylamino)benzenecarbothioamide is CC(C)(C)Nc1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 2-bromo-4-(tert-butylamino)benzenecarbothioamide?
The InChIKey is IKMJWZLGAMHXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2S/c1-11(2,3)14-7-4-5-8(10(13)15)9(12)6-7/h4-6,14H,1-3H3,(H2,13,15).
What are the key properties of 2-bromo-4-(tert-butylamino)benzenecarbothioamide?
2-bromo-4-(tert-butylamino)benzenecarbothioamide has a molecular weight of 287.23 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(tert-butylamino)benzenecarbothioamide is sourced from PubChem (CID 107277140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).