3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide

C15H21BrN2S — CID 82804547

IUPAC3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide
SMILESCC(C)CCN(c1ccc(C(N)=S)cc1Br)C1CC1
InChIInChI=1S/C15H21BrN2S/c1-10(2)7-8-18(12-4-5-12)14-6-3-11(15(17)19)9-13(14)16/h3,6,9-10,12H,4-5,7-8H2,1-2H3,(H2,17,19)
InChIKeyRUUMAUFKJAMRQB-UHFFFAOYSA-N
MW341.32 g/mol
LogP4.10
Rot. Bonds6

About 3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide

3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide (PubChem CID 82804547) has the molecular formula C15H21BrN2S and a molecular weight of 341.32 g/mol. Its IUPAC name is 3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide
PubChem CID82804547
Molecular FormulaC15H21BrN2S
Molecular Weight341.32 g/mol
Exact Mass340.06
IUPAC Name3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide
SMILESCC(C)CCN(c1ccc(C(N)=S)cc1Br)C1CC1
InChIInChI=1S/C15H21BrN2S/c1-10(2)7-8-18(12-4-5-12)14-6-3-11(15(17)19)9-13(14)16/h3,6,9-10,12H,4-5,7-8H2,1-2H3,(H2,17,19)
InChIKeyRUUMAUFKJAMRQB-UHFFFAOYSA-N
XLogP4.10
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 54.10
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

4-[cyclopropyl(3-methylbutyl)amino]-3-fluorobenzenecarbothioamide
CID 78974421
3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide
CID 82804244
3-bromo-4-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarbothioamide
CID 82804612
2-[cyclopropyl(3-methylbutyl)amino]-6-methylpyridine-4-carbothioamide
CID 114767474
4-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)benzamide
CID 78974487
5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile
CID 114890575
3-amino-4-[cyclopropyl(3-methylbutyl)amino]-N,N-dimethylbenzamide
CID 82992948
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481863
3-bromo-4-[butyl(cyclopropyl)amino]benzenecarboximidamide
CID 82800265
3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide
CID 82804443
4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(3-methylbutyl)benzene-1,2-diamine
CID 116735733
3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide
CID 78973629

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide (CID 82804547) is 3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide is CC(C)CCN(c1ccc(C(N)=S)cc1Br)C1CC1.
What is the InChIKey of 3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide?
The InChIKey is RUUMAUFKJAMRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2S/c1-10(2)7-8-18(12-4-5-12)14-6-3-11(15(17)19)9-13(14)16/h3,6,9-10,12H,4-5,7-8H2,1-2H3,(H2,17,19).
What are the key properties of 3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide?
3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide has a molecular weight of 341.32 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide is sourced from PubChem (CID 82804547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).