(4S)-N-[3-(dimethylamino)propyl]-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C17H27N3O3S — CID 8562569

IUPAC(4S)-N-[3-(dimethylamino)propyl]-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1ccc(OC)c2c1CN(C(=S)NCCCN(C)C)C[C@H]2O
InChIInChI=1S/C17H27N3O3S/c1-19(2)9-5-8-18-17(24)20-10-12-14(22-3)6-7-15(23-4)16(12)13(21)11-20/h6-7,13,21H,5,8-11H2,1-4H3,(H,18,24)/t13-/m1/s1
InChIKeyWRCFABGJXHHGKA-CYBMUJFWSA-N
MW353.49 g/mol
LogP1.38
Rot. Bonds6

About (4S)-N-[3-(dimethylamino)propyl]-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide

(4S)-N-[3-(dimethylamino)propyl]-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 8562569) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is (4S)-N-[3-(dimethylamino)propyl]-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name(4S)-N-[3-(dimethylamino)propyl]-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID8562569
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name(4S)-N-[3-(dimethylamino)propyl]-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1ccc(OC)c2c1CN(C(=S)NCCCN(C)C)C[C@H]2O
InChIInChI=1S/C17H27N3O3S/c1-19(2)9-5-8-18-17(24)20-10-12-14(22-3)6-7-15(23-4)16(12)13(21)11-20/h6-7,13,21H,5,8-11H2,1-4H3,(H,18,24)/t13-/m1/s1
InChIKeyWRCFABGJXHHGKA-CYBMUJFWSA-N
XLogP1.38
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[3-(dimethylamino)propyl]-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of (4S)-N-[3-(dimethylamino)propyl]-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 8562569) is (4S)-N-[3-(dimethylamino)propyl]-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for (4S)-N-[3-(dimethylamino)propyl]-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for (4S)-N-[3-(dimethylamino)propyl]-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1ccc(OC)c2c1CN(C(=S)NCCCN(C)C)C[C@H]2O.
What is the InChIKey of (4S)-N-[3-(dimethylamino)propyl]-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is WRCFABGJXHHGKA-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-19(2)9-5-8-18-17(24)20-10-12-14(22-3)6-7-15(23-4)16(12)13(21)11-20/h6-7,13,21H,5,8-11H2,1-4H3,(H,18,24)/t13-/m1/s1.
What are the key properties of (4S)-N-[3-(dimethylamino)propyl]-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
(4S)-N-[3-(dimethylamino)propyl]-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 353.49 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[3-(dimethylamino)propyl]-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 8562569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).