4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide

C17H26N2S — CID 114481863

IUPAC4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN(CCC(C)C)C1CC1
InChIInChI=1S/C17H26N2S/c1-12(2)8-9-19(16-6-7-16)11-15-5-4-14(17(18)20)10-13(15)3/h4-5,10,12,16H,6-9,11H2,1-3H3,(H2,18,20)
InChIKeyWPTMNRQOHJHEJL-UHFFFAOYSA-N
MW290.48 g/mol
LogP3.64
Rot. Bonds7

About 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide

4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide (PubChem CID 114481863) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide
PubChem CID114481863
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1CN(CCC(C)C)C1CC1
InChIInChI=1S/C17H26N2S/c1-12(2)8-9-19(16-6-7-16)11-15-5-4-14(17(18)20)10-13(15)3/h4-5,10,12,16H,6-9,11H2,1-3H3,(H2,18,20)
InChIKeyWPTMNRQOHJHEJL-UHFFFAOYSA-N
XLogP3.64
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 53.64
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]methyl]-3-methylbenzonitrile
CID 114481111
4-carbamothioyl-N-cyclopropyl-N-(3-methylbutyl)benzamide
CID 78974487
3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 114481857
3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 102666313
4-[[cyclopropyl(propyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482469
4-[[butyl(cyclopropyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61441292
4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481829
3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide
CID 78973629
4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43264198
N-[[2-(aminomethyl)-5-fluorophenyl]methyl]-N-(3-methylbutyl)cyclopropanamine
CID 79000673
3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide
CID 82804547
4-[cyclopropyl(3-methylbutyl)amino]-3-fluorobenzenecarbothioamide
CID 78974421

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide (CID 114481863) is 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1CN(CCC(C)C)C1CC1.
What is the InChIKey of 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide?
The InChIKey is WPTMNRQOHJHEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-12(2)8-9-19(16-6-7-16)11-15-5-4-14(17(18)20)10-13(15)3/h4-5,10,12,16H,6-9,11H2,1-3H3,(H2,18,20).
What are the key properties of 4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide?
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide has a molecular weight of 290.48 g/mol, XLogP of 3.64, 7 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]methyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 114481863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).