4-[cyclopropyl(3-methylbutyl)amino]-3-fluorobenzenecarbothioamide

C15H21FN2S — CID 78974421

IUPAC4-[cyclopropyl(3-methylbutyl)amino]-3-fluorobenzenecarbothioamide
SMILESCC(C)CCN(c1ccc(C(N)=S)cc1F)C1CC1
InChIInChI=1S/C15H21FN2S/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)
InChIKeyITYOOHYJRUXOOO-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.47
Rot. Bonds6

About 4-[cyclopropyl(3-methylbutyl)amino]-3-fluorobenzenecarbothioamide

4-[cyclopropyl(3-methylbutyl)amino]-3-fluorobenzenecarbothioamide (PubChem CID 78974421) has the molecular formula C15H21FN2S and a molecular weight of 280.41 g/mol. Its IUPAC name is 4-[cyclopropyl(3-methylbutyl)amino]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[cyclopropyl(3-methylbutyl)amino]-3-fluorobenzenecarbothioamide
PubChem CID78974421
Molecular FormulaC15H21FN2S
Molecular Weight280.41 g/mol
Exact Mass280.14
IUPAC Name4-[cyclopropyl(3-methylbutyl)amino]-3-fluorobenzenecarbothioamide
SMILESCC(C)CCN(c1ccc(C(N)=S)cc1F)C1CC1
InChIInChI=1S/C15H21FN2S/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)
InChIKeyITYOOHYJRUXOOO-UHFFFAOYSA-N
XLogP3.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.47
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

3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide
CID 82804547
2-[cyclopropyl(3-methylbutyl)amino]-6-methylpyridine-4-carbothioamide
CID 114767474
1-N-cyclopropyl-3-fluoro-1-N-(3-methylbutyl)benzene-1,2-diamine
CID 78973859
4-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)benzamide
CID 78974487
3-amino-4-[cyclopropyl(3-methylbutyl)amino]-N,N-dimethylbenzamide
CID 82992948
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481863
4-[cyclopropyl(3-methylbutyl)amino]-3,5-difluorobenzoic acid
CID 78944310
3-fluoro-4-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 43657911
4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(3-methylbutyl)benzene-1,2-diamine
CID 116735733
3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide
CID 82804244
4-[cyclohexylmethyl(methyl)amino]-3-fluorobenzenecarbothioamide
CID 61447014
4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide
CID 63519781

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(3-methylbutyl)amino]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[cyclopropyl(3-methylbutyl)amino]-3-fluorobenzenecarbothioamide (CID 78974421) is 4-[cyclopropyl(3-methylbutyl)amino]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[cyclopropyl(3-methylbutyl)amino]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[cyclopropyl(3-methylbutyl)amino]-3-fluorobenzenecarbothioamide is CC(C)CCN(c1ccc(C(N)=S)cc1F)C1CC1.
What is the InChIKey of 4-[cyclopropyl(3-methylbutyl)amino]-3-fluorobenzenecarbothioamide?
The InChIKey is ITYOOHYJRUXOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2S/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 4-[cyclopropyl(3-methylbutyl)amino]-3-fluorobenzenecarbothioamide?
4-[cyclopropyl(3-methylbutyl)amino]-3-fluorobenzenecarbothioamide has a molecular weight of 280.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(3-methylbutyl)amino]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 78974421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).