3-amino-4-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-1-thione

C22H18ClN3S2 — CID 2414374

IUPAC3-amino-4-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-1-thione
SMILESNc1c(-c2nc3ccccc3s2)c2c(c(=S)n1-c1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C22H18ClN3S2/c23-13-9-11-14(12-10-13)26-20(24)19(15-5-1-2-6-16(15)22(26)27)21-25-17-7-3-4-8-18(17)28-21/h3-4,7-12H,1-2,5-6,24H2
InChIKeyRZVVEECBCWVCJY-UHFFFAOYSA-N
MW423.99 g/mol
LogP6.60
Rot. Bonds2

About 3-amino-4-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-1-thione

3-amino-4-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-1-thione (PubChem CID 2414374) has the molecular formula C22H18ClN3S2 and a molecular weight of 423.99 g/mol. Its IUPAC name is 3-amino-4-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-1-thione.

Molecular Properties

Compound Name3-amino-4-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-1-thione
PubChem CID2414374
Molecular FormulaC22H18ClN3S2
Molecular Weight423.99 g/mol
Exact Mass423.06
IUPAC Name3-amino-4-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-1-thione
SMILESNc1c(-c2nc3ccccc3s2)c2c(c(=S)n1-c1ccc(Cl)cc1)CCCC2
InChIInChI=1S/C22H18ClN3S2/c23-13-9-11-14(12-10-13)26-20(24)19(15-5-1-2-6-16(15)22(26)27)21-25-17-7-3-4-8-18(17)28-21/h3-4,7-12H,1-2,5-6,24H2
InChIKeyRZVVEECBCWVCJY-UHFFFAOYSA-N
XLogP6.60
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.99
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-amino-4-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-1-thione?
The IUPAC name of 3-amino-4-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-1-thione (CID 2414374) is 3-amino-4-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-1-thione.
What is the SMILES notation for 3-amino-4-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-1-thione?
The canonical SMILES for 3-amino-4-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-1-thione is Nc1c(-c2nc3ccccc3s2)c2c(c(=S)n1-c1ccc(Cl)cc1)CCCC2.
What is the InChIKey of 3-amino-4-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-1-thione?
The InChIKey is RZVVEECBCWVCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3S2/c23-13-9-11-14(12-10-13)26-20(24)19(15-5-1-2-6-16(15)22(26)27)21-25-17-7-3-4-8-18(17)28-21/h3-4,7-12H,1-2,5-6,24H2.
What are the key properties of 3-amino-4-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-1-thione?
3-amino-4-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-1-thione has a molecular weight of 423.99 g/mol, XLogP of 6.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-1-thione is sourced from PubChem (CID 2414374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).