4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide

C13H18N2S — CID 60984483

IUPAC4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccc(C(N)=S)cc1)CC1CC1
InChIInChI=1S/C13H18N2S/c1-15(8-10-2-3-10)9-11-4-6-12(7-5-11)13(14)16/h4-7,10H,2-3,8-9H2,1H3,(H2,14,16)
InChIKeyWBXCLBGRHASAAE-UHFFFAOYSA-N
MW234.37 g/mol
LogP2.16
Rot. Bonds5

About 4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide

4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide (PubChem CID 60984483) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide
PubChem CID60984483
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccc(C(N)=S)cc1)CC1CC1
InChIInChI=1S/C13H18N2S/c1-15(8-10-2-3-10)9-11-4-6-12(7-5-11)13(14)16/h4-7,10H,2-3,8-9H2,1H3,(H2,14,16)
InChIKeyWBXCLBGRHASAAE-UHFFFAOYSA-N
XLogP2.16
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 52.16
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-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarbothioamide
CID 61431885
[4-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]methanol
CID 112631198
4-[[cyclopentylmethyl(methyl)amino]methyl]benzenecarboximidamide
CID 63632817
4-[[cyclohexylmethyl(methyl)amino]methyl]benzenecarboximidamide
CID 61446374
4-[[cyclohexylmethyl(methyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76904274
4-[[methyl(propyl)amino]methyl]benzenecarbothioamide
CID 43271278
4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzenecarbothioamide
CID 61436967
N-[[4-[[cyclopropylmethyl(methyl)amino]methyl]phenyl]methyl]ethanamine
CID 62426751
4-[[methyl(oxan-4-yl)amino]methyl]benzenecarbothioamide
CID 43611189
2-(4-carbamothioylphenyl)-N-(cyclopropylmethyl)-N-ethylacetamide
CID 63956825
4-[[2-methoxyethyl(methyl)amino]methyl]benzenecarbothioamide
CID 61427647
[4-[[methyl(piperidin-4-ylmethyl)amino]methyl]phenyl]methanol
CID 113365922

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide (CID 60984483) is 4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide is CN(Cc1ccc(C(N)=S)cc1)CC1CC1.
What is the InChIKey of 4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide?
The InChIKey is WBXCLBGRHASAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-15(8-10-2-3-10)9-11-4-6-12(7-5-11)13(14)16/h4-7,10H,2-3,8-9H2,1H3,(H2,14,16).
What are the key properties of 4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide?
4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide has a molecular weight of 234.37 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 60984483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).