N-(3,4-dihydro-1H-isoquinoline-2-carbothioyl)-3-methylbenzamide

C18H18N2OS — CID 929552

IUPACN-(3,4-dihydro-1H-isoquinoline-2-carbothioyl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)N2CCc3ccccc3C2)c1
InChIInChI=1S/C18H18N2OS/c1-13-5-4-8-15(11-13)17(21)19-18(22)20-10-9-14-6-2-3-7-16(14)12-20/h2-8,11H,9-10,12H2,1H3,(H,19,21,22)
InChIKeyPLMNCKIJMKXVSM-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.07
Rot. Bonds1

About N-(3,4-dihydro-1H-isoquinoline-2-carbothioyl)-3-methylbenzamide

N-(3,4-dihydro-1H-isoquinoline-2-carbothioyl)-3-methylbenzamide (PubChem CID 929552) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isoquinoline-2-carbothioyl)-3-methylbenzamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isoquinoline-2-carbothioyl)-3-methylbenzamide
PubChem CID929552
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC NameN-(3,4-dihydro-1H-isoquinoline-2-carbothioyl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(=S)N2CCc3ccccc3C2)c1
InChIInChI=1S/C18H18N2OS/c1-13-5-4-8-15(11-13)17(21)19-18(22)20-10-9-14-6-2-3-7-16(14)12-20/h2-8,11H,9-10,12H2,1H3,(H,19,21,22)
InChIKeyPLMNCKIJMKXVSM-UHFFFAOYSA-N
XLogP3.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.07
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

N-(benzylcarbamothioyl)-2-methylbenzamide
CID 854364
N-cyclohexyl-N-methyl-N'-(2-methylbenzoyl)thiourea
CID 1226753
N-cyclohexyl-N-methyl-N'-(3-methylbenzoyl)thiourea
CID 1792220
N-[cyclohexyl(methyl)carbamothioyl]benzamide
CID 1792233
N-[(4-cyclohexyl-1-piperazinyl)carbonothioyl]benzamide
CID 2222168
N-[benzyl(methyl)carbamothioyl]benzamide
CID 3742197
3-ethyl-5,5-dimethyl-2-thioxo-2,3,5,6-tetrahydrobenzo[h]quinazolin-4(1H)-one
CID 719137
N-[(2-phenylethylamino)-sulfanylidenemethyl]benzamide
CID 692092
N-(4-methylpiperidine-1-carbothioyl)benzamide
CID 805897
N-(dibenzylcarbamothioyl)-2-fluorobenzamide
CID 1310764
4-methyl-N-[(4-methyl-1-piperazinyl)carbothioyl]benzamide
CID 1788993
1-Benzyl-1-ethyl-3-(2,6,7-trimethyl-1-oxo-4-phenyl-1,2-dihydro-isoquinolin-3-yl)-urea
CID 10026200

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isoquinoline-2-carbothioyl)-3-methylbenzamide?
The IUPAC name of N-(3,4-dihydro-1H-isoquinoline-2-carbothioyl)-3-methylbenzamide (CID 929552) is N-(3,4-dihydro-1H-isoquinoline-2-carbothioyl)-3-methylbenzamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isoquinoline-2-carbothioyl)-3-methylbenzamide?
The canonical SMILES for N-(3,4-dihydro-1H-isoquinoline-2-carbothioyl)-3-methylbenzamide is Cc1cccc(C(=O)NC(=S)N2CCc3ccccc3C2)c1.
What is the InChIKey of N-(3,4-dihydro-1H-isoquinoline-2-carbothioyl)-3-methylbenzamide?
The InChIKey is PLMNCKIJMKXVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-13-5-4-8-15(11-13)17(21)19-18(22)20-10-9-14-6-2-3-7-16(14)12-20/h2-8,11H,9-10,12H2,1H3,(H,19,21,22).
What are the key properties of N-(3,4-dihydro-1H-isoquinoline-2-carbothioyl)-3-methylbenzamide?
N-(3,4-dihydro-1H-isoquinoline-2-carbothioyl)-3-methylbenzamide has a molecular weight of 310.42 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isoquinoline-2-carbothioyl)-3-methylbenzamide is sourced from PubChem (CID 929552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).