3-[[cyclopropyl(2-methylpropyl)amino]methyl]benzenecarbothioamide

C15H22N2S — CID 55002261

IUPAC3-[[cyclopropyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
SMILESCC(C)CN(Cc1cccc(C(N)=S)c1)C1CC1
InChIInChI=1S/C15H22N2S/c1-11(2)9-17(14-6-7-14)10-12-4-3-5-13(8-12)15(16)18/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H2,16,18)
InChIKeyJCWCZNFJQAMHIF-UHFFFAOYSA-N
MW262.42 g/mol
LogP2.94
Rot. Bonds6

About 3-[[cyclopropyl(2-methylpropyl)amino]methyl]benzenecarbothioamide

3-[[cyclopropyl(2-methylpropyl)amino]methyl]benzenecarbothioamide (PubChem CID 55002261) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 3-[[cyclopropyl(2-methylpropyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[cyclopropyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
PubChem CID55002261
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name3-[[cyclopropyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
SMILESCC(C)CN(Cc1cccc(C(N)=S)c1)C1CC1
InChIInChI=1S/C15H22N2S/c1-11(2)9-17(14-6-7-14)10-12-4-3-5-13(8-12)15(16)18/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H2,16,18)
InChIKeyJCWCZNFJQAMHIF-UHFFFAOYSA-N
XLogP2.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 52.94
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-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 43273731
3-[[cyclopentyl(2-methylpropyl)amino]methyl]phenol
CID 82982762
3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 102666313
3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide
CID 78973629
3-[[cyclopropyl(2,2-difluoroethyl)amino]methyl]benzoic acid
CID 122029039
2-[[cyclopropyl(2-methylpropyl)amino]methyl]-5-fluorobenzenecarbothioamide
CID 55172130
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide
CID 82926759
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481863
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide
CID 43648754
3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide
CID 82850304
N-(2-methylpropyl)-N-[(3-phenylphenyl)methyl]piperidin-4-amine
CID 58624394
4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoic acid;hydrochloride
CID 138805610

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl(2-methylpropyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[cyclopropyl(2-methylpropyl)amino]methyl]benzenecarbothioamide (CID 55002261) is 3-[[cyclopropyl(2-methylpropyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[cyclopropyl(2-methylpropyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[cyclopropyl(2-methylpropyl)amino]methyl]benzenecarbothioamide is CC(C)CN(Cc1cccc(C(N)=S)c1)C1CC1.
What is the InChIKey of 3-[[cyclopropyl(2-methylpropyl)amino]methyl]benzenecarbothioamide?
The InChIKey is JCWCZNFJQAMHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-11(2)9-17(14-6-7-14)10-12-4-3-5-13(8-12)15(16)18/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H2,16,18).
What are the key properties of 3-[[cyclopropyl(2-methylpropyl)amino]methyl]benzenecarbothioamide?
3-[[cyclopropyl(2-methylpropyl)amino]methyl]benzenecarbothioamide has a molecular weight of 262.42 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl(2-methylpropyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 55002261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).