3-chloro-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarbothioamide

C14H19ClN2OS — CID 102666326

IUPAC3-chloro-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarbothioamide
SMILESCC1OCCC1N(C)Cc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C14H19ClN2OS/c1-9-13(5-6-18-9)17(2)8-11-4-3-10(14(16)19)7-12(11)15/h3-4,7,9,13H,5-6,8H2,1-2H3,(H2,16,19)
InChIKeySEHGZINKCWHNME-UHFFFAOYSA-N
MW298.84 g/mol
LogP2.58
Rot. Bonds4

About 3-chloro-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarbothioamide

3-chloro-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarbothioamide (PubChem CID 102666326) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is 3-chloro-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarbothioamide
PubChem CID102666326
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name3-chloro-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarbothioamide
SMILESCC1OCCC1N(C)Cc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C14H19ClN2OS/c1-9-13(5-6-18-9)17(2)8-11-4-3-10(14(16)19)7-12(11)15/h3-4,7,9,13H,5-6,8H2,1-2H3,(H2,16,19)
InChIKeySEHGZINKCWHNME-UHFFFAOYSA-N
XLogP2.58
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarbothioamide 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

3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide
CID 102666037
4-[[bis(cyclopropylmethyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666271
N-[(2-amino-5-methylphenyl)methyl]-N,2-dimethyloxolan-3-amine
CID 82739350
3-[[methyl-(2-methyloxolan-3-yl)sulfamoyl]methyl]benzenecarbothioamide
CID 82736888
N-[4-(2-aminoethyl)-3-chlorophenyl]-N,2-dimethyloxolan-3-amine
CID 114064884
3-chloro-4-[[cyclopentyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 102666313
4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666086
3-chloro-4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 102666185
3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide
CID 102666208
5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
CID 82754922
N-[(3,6-dichloro-2-pyridinyl)methyl]-N,2-dimethyloxolan-3-amine
CID 82734079
3-chloro-N'-hydroxy-4-[[(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide
CID 102667392

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarbothioamide (CID 102666326) is 3-chloro-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarbothioamide is CC1OCCC1N(C)Cc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 3-chloro-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarbothioamide?
The InChIKey is SEHGZINKCWHNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-9-13(5-6-18-9)17(2)8-11-4-3-10(14(16)19)7-12(11)15/h3-4,7,9,13H,5-6,8H2,1-2H3,(H2,16,19).
What are the key properties of 3-chloro-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarbothioamide?
3-chloro-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarbothioamide has a molecular weight of 298.84 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 102666326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).