N-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C18H19ClN2O2S — CID 4968604

IUPACN-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1cc2c(cc1OC)CN(C(=S)Nc1ccccc1Cl)CC2
InChIInChI=1S/C18H19ClN2O2S/c1-22-16-9-12-7-8-21(11-13(12)10-17(16)23-2)18(24)20-15-6-4-3-5-14(15)19/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,24)
InChIKeyVYWTUUQQFSUNSR-UHFFFAOYSA-N
MW362.88 g/mol
LogP4.11
Rot. Bonds3

About N-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide

N-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 4968604) has the molecular formula C18H19ClN2O2S and a molecular weight of 362.88 g/mol. Its IUPAC name is N-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID4968604
Molecular FormulaC18H19ClN2O2S
Molecular Weight362.88 g/mol
Exact Mass362.09
IUPAC NameN-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1cc2c(cc1OC)CN(C(=S)Nc1ccccc1Cl)CC2
InChIInChI=1S/C18H19ClN2O2S/c1-22-16-9-12-7-8-21(11-13(12)10-17(16)23-2)18(24)20-15-6-4-3-5-14(15)19/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,24)
InChIKeyVYWTUUQQFSUNSR-UHFFFAOYSA-N
XLogP4.11
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of N-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 4968604) is N-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for N-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for N-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1cc2c(cc1OC)CN(C(=S)Nc1ccccc1Cl)CC2.
What is the InChIKey of N-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is VYWTUUQQFSUNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2S/c1-22-16-9-12-7-8-21(11-13(12)10-17(16)23-2)18(24)20-15-6-4-3-5-14(15)19/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,24).
What are the key properties of N-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
N-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 362.88 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 4968604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).