4-bromo-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide

C13H17BrN2S — CID 114903247

IUPAC4-bromo-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
SMILESCC1CC1CN(C)c1cc(Br)ccc1C(N)=S
InChIInChI=1S/C13H17BrN2S/c1-8-5-9(8)7-16(2)12-6-10(14)3-4-11(12)13(15)17/h3-4,6,8-9H,5,7H2,1-2H3,(H2,15,17)
InChIKeyZGDJSSMWPVHOLC-UHFFFAOYSA-N
MW313.26 g/mol
LogP3.18
Rot. Bonds4

About 4-bromo-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide

4-bromo-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide (PubChem CID 114903247) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 4-bromo-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
PubChem CID114903247
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name4-bromo-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
SMILESCC1CC1CN(C)c1cc(Br)ccc1C(N)=S
InChIInChI=1S/C13H17BrN2S/c1-8-5-9(8)7-16(2)12-6-10(14)3-4-11(12)13(15)17/h3-4,6,8-9H,5,7H2,1-2H3,(H2,15,17)
InChIKeyZGDJSSMWPVHOLC-UHFFFAOYSA-N
XLogP3.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 53.18
H-Bond Donors ≤ 51
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-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
CID 81277385
5-bromo-2-(chloromethyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]aniline
CID 63865534
4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114902862
4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 114903400
5-bromo-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-[1-(propylamino)ethyl]aniline
CID 82968453
4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 114902803
4-bromo-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 114903042
2-[methyl-[(2-methylcyclopropyl)methyl]amino]quinoline-4-carbothioamide
CID 63886121
4-bromo-2-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 114903105
4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide
CID 114902763
5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide
CID 114891907
3,5-difluoro-4-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
CID 81285183

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide (CID 114903247) is 4-bromo-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide is CC1CC1CN(C)c1cc(Br)ccc1C(N)=S.
What is the InChIKey of 4-bromo-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide?
The InChIKey is ZGDJSSMWPVHOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c1-8-5-9(8)7-16(2)12-6-10(14)3-4-11(12)13(15)17/h3-4,6,8-9H,5,7H2,1-2H3,(H2,15,17).
What are the key properties of 4-bromo-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide?
4-bromo-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide has a molecular weight of 313.26 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide is sourced from PubChem (CID 114903247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).