N-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C17H17ClN2S — CID 892052

IUPACN-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCc1c(Cl)cccc1NC(=S)N1CCc2ccccc2C1
InChIInChI=1S/C17H17ClN2S/c1-12-15(18)7-4-8-16(12)19-17(21)20-10-9-13-5-2-3-6-14(13)11-20/h2-8H,9-11H2,1H3,(H,19,21)
InChIKeyGWWZHPOUDHVWPE-UHFFFAOYSA-N
MW316.86 g/mol
LogP4.40
Rot. Bonds1

About N-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

N-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 892052) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID892052
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC NameN-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCc1c(Cl)cccc1NC(=S)N1CCc2ccccc2C1
InChIInChI=1S/C17H17ClN2S/c1-12-15(18)7-4-8-16(12)19-17(21)20-10-9-13-5-2-3-6-14(13)11-20/h2-8H,9-11H2,1H3,(H,19,21)
InChIKeyGWWZHPOUDHVWPE-UHFFFAOYSA-N
XLogP4.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.86
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide 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

N-(3-Chlorophenyl)-3,4-dihydro-2(1H)-isoquinolinecarboxamide
CID 594820
1-(3-Chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 899244
N-(3-chlorophenyl)-N'-(2,6-diisopropylphenyl)thiourea
CID 2731342
1-(3-Chloro-2-methylphenyl)-3-propylthiourea
CID 2171168
N-(3-chloro-2-methylphenyl)-N'-(1-isopropyl-4-piperidinyl)thiourea
CID 971556
N-(3-chlorophenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide
CID 4671173
4-benzyl-N-(3-chlorophenyl)piperazine-1-carbothioamide
CID 881847
1-(3-Chloro-2-methylphenyl)-3-methylthiourea
CID 976431
3-[2-(2,4-Dichlorophenyl)ethyl]-6-methyl-1,4-dihydroquinazoline-2-thione
CID 46232666
1-(3-Chloro-2-methylphenyl)-3-(4-fluorobenzyl)thiourea
CID 800617
N-(2-(trifluoromethyl)phenyl)-3,4-dihydroisoquinoline-2(1H)-carbothioamide
CID 971847
1-(3-Chloro-2-methylphenyl)-3-ethylthiourea
CID 977232

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 892052) is N-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is Cc1c(Cl)cccc1NC(=S)N1CCc2ccccc2C1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is GWWZHPOUDHVWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2S/c1-12-15(18)7-4-8-16(12)19-17(21)20-10-9-13-5-2-3-6-14(13)11-20/h2-8H,9-11H2,1H3,(H,19,21).
What are the key properties of N-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 316.86 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 892052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).