2-bromo-4-(2-methylbutylamino)benzenecarbothioamide

C12H17BrN2S — CID 107277738

IUPAC2-bromo-4-(2-methylbutylamino)benzenecarbothioamide
SMILESCCC(C)CNc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C12H17BrN2S/c1-3-8(2)7-15-9-4-5-10(12(14)16)11(13)6-9/h4-6,8,15H,3,7H2,1-2H3,(H2,14,16)
InChIKeyJREQLAJEMJWZIG-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.54
Rot. Bonds5

About 2-bromo-4-(2-methylbutylamino)benzenecarbothioamide

2-bromo-4-(2-methylbutylamino)benzenecarbothioamide (PubChem CID 107277738) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 2-bromo-4-(2-methylbutylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(2-methylbutylamino)benzenecarbothioamide
PubChem CID107277738
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name2-bromo-4-(2-methylbutylamino)benzenecarbothioamide
SMILESCCC(C)CNc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C12H17BrN2S/c1-3-8(2)7-15-9-4-5-10(12(14)16)11(13)6-9/h4-6,8,15H,3,7H2,1-2H3,(H2,14,16)
InChIKeyJREQLAJEMJWZIG-UHFFFAOYSA-N
XLogP3.54
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.54
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-(2,3-dimethoxypropylamino)benzenecarbothioamide
CID 114100259
2-bromo-4-(tert-butylamino)benzenecarbothioamide
CID 107277140
3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide
CID 107278080
2-bromo-4-[1-(diethylamino)propan-2-ylamino]benzenecarbothioamide
CID 107277683
2-bromo-4-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide
CID 107277670
2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide
CID 107277358
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide
CID 106010373
2-bromo-4-(4-methoxybutylamino)benzenecarbothioamide
CID 107277648
2-(3-bromo-4-carbamothioylanilino)-N-ethyl-N-methylacetamide
CID 114132816
2-(3-bromo-4-carbamothioylanilino)-N-propylacetamide
CID 107277391
4-bromo-N-(2-methylbutyl)aniline
CID 43201294
2-chloro-4-(2-methylpropylamino)benzenecarbothioamide
CID 62948609

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-methylbutylamino)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(2-methylbutylamino)benzenecarbothioamide (CID 107277738) is 2-bromo-4-(2-methylbutylamino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(2-methylbutylamino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(2-methylbutylamino)benzenecarbothioamide is CCC(C)CNc1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 2-bromo-4-(2-methylbutylamino)benzenecarbothioamide?
The InChIKey is JREQLAJEMJWZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-3-8(2)7-15-9-4-5-10(12(14)16)11(13)6-9/h4-6,8,15H,3,7H2,1-2H3,(H2,14,16).
What are the key properties of 2-bromo-4-(2-methylbutylamino)benzenecarbothioamide?
2-bromo-4-(2-methylbutylamino)benzenecarbothioamide has a molecular weight of 301.25 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-methylbutylamino)benzenecarbothioamide is sourced from PubChem (CID 107277738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).