4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide

C19H20N2O3S — CID 71898676

IUPAC4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc(C(N)=S)cc1)CC2
InChIInChI=1S/C19H20N2O3S/c1-23-16-9-14-7-8-21(11-15(14)10-17(16)24-2)19(22)13-5-3-12(4-6-13)18(20)25/h3-6,9-10H,7-8,11H2,1-2H3,(H2,20,25)
InChIKeyKUGMBBKKFLRSFX-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.54
Rot. Bonds4

About 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide (PubChem CID 71898676) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide
PubChem CID71898676
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc(C(N)=S)cc1)CC2
InChIInChI=1S/C19H20N2O3S/c1-23-16-9-14-7-8-21(11-15(14)10-17(16)24-2)19(22)13-5-3-12(4-6-13)18(20)25/h3-6,9-10H,7-8,11H2,1-2H3,(H2,20,25)
InChIKeyKUGMBBKKFLRSFX-UHFFFAOYSA-N
XLogP2.54
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
[4-(aminomethyl)phenyl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119266159
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-quinoxalin-6-ylmethanone
CID 110690549
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 38447933
[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]urea
CID 26284086
methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 55754615
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 4868821
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-phenylmethoxyphenyl)methanone
CID 27515102
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)fluoren-9-one
CID 42093802
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-phenylnaphthalen-2-yl)methanone
CID 175966427

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide?
The IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide (CID 71898676) is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide.
What is the SMILES notation for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide?
The canonical SMILES for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide is COc1cc2c(cc1OC)CN(C(=O)c1ccc(C(N)=S)cc1)CC2.
What is the InChIKey of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide?
The InChIKey is KUGMBBKKFLRSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-23-16-9-14-7-8-21(11-15(14)10-17(16)24-2)19(22)13-5-3-12(4-6-13)18(20)25/h3-6,9-10H,7-8,11H2,1-2H3,(H2,20,25).
What are the key properties of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide?
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide has a molecular weight of 356.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide is sourced from PubChem (CID 71898676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).