4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-methylbenzenecarbothioamide

C15H22N2S — CID 114481954

IUPAC4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-methylbenzenecarbothioamide
SMILESCCN(Cc1ccc(C(N)=S)cc1C)CC1CC1
InChIInChI=1S/C15H22N2S/c1-3-17(9-12-4-5-12)10-14-7-6-13(15(16)18)8-11(14)2/h6-8,12H,3-5,9-10H2,1-2H3,(H2,16,18)
InChIKeyURWXBMAFSWBOGO-UHFFFAOYSA-N
MW262.42 g/mol
LogP2.86
Rot. Bonds6

About 4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-methylbenzenecarbothioamide

4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-methylbenzenecarbothioamide (PubChem CID 114481954) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-methylbenzenecarbothioamide
PubChem CID114481954
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Name4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-methylbenzenecarbothioamide
SMILESCCN(Cc1ccc(C(N)=S)cc1C)CC1CC1
InChIInChI=1S/C15H22N2S/c1-3-17(9-12-4-5-12)10-14-7-6-13(15(16)18)8-11(14)2/h6-8,12H,3-5,9-10H2,1-2H3,(H2,16,18)
InChIKeyURWXBMAFSWBOGO-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-methylbenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[cyclopropylmethyl(ethyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482614
4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114482038
4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666271
4-[(N-ethylanilino)methyl]-3-methylbenzenecarbothioamide
CID 114481703
4-amino-2-[[cyclopropylmethyl(ethyl)amino]methyl]phenol
CID 63955917
3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide
CID 114481751
3-amino-4-[[cyclobutylmethyl(ethyl)amino]methyl]benzamide
CID 107397403
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481863
4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 107479970
4-[ethyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 60929815
3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 114481857
4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481829

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-methylbenzenecarbothioamide (CID 114481954) is 4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-methylbenzenecarbothioamide is CCN(Cc1ccc(C(N)=S)cc1C)CC1CC1.
What is the InChIKey of 4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-methylbenzenecarbothioamide?
The InChIKey is URWXBMAFSWBOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-3-17(9-12-4-5-12)10-14-7-6-13(15(16)18)8-11(14)2/h6-8,12H,3-5,9-10H2,1-2H3,(H2,16,18).
What are the key properties of 4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-methylbenzenecarbothioamide?
4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-methylbenzenecarbothioamide has a molecular weight of 262.42 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 114481954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).