(4-chlorophenyl)methyl (3S)-3-[(benzylideneamino)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate

C27H23ClN4OS2 — CID 56614200

IUPAC(4-chlorophenyl)methyl (3S)-3-[(benzylideneamino)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
SMILESO=C(NN=Cc1ccccc1)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=S)SCc1ccc(Cl)cc1
InChIInChI=1S/C27H23ClN4OS2/c28-20-12-10-19(11-13-20)17-35-27(34)32-16-24-22(21-8-4-5-9-23(21)30-24)14-25(32)26(33)31-29-15-18-6-2-1-3-7-18/h1-13,15,25,30H,14,16-17H2,(H,31,33)/t25-/m0/s1
InChIKeyGCQRZRZZVBIWAZ-VWLOTQADSA-N
MW519.10 g/mol
LogP5.92
Rot. Bonds5

About (4-chlorophenyl)methyl (3S)-3-[(benzylideneamino)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate

(4-chlorophenyl)methyl (3S)-3-[(benzylideneamino)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate (PubChem CID 56614200) has the molecular formula C27H23ClN4OS2 and a molecular weight of 519.10 g/mol. Its IUPAC name is (4-chlorophenyl)methyl (3S)-3-[(benzylideneamino)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl (3S)-3-[(benzylideneamino)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
PubChem CID56614200
Molecular FormulaC27H23ClN4OS2
Molecular Weight519.10 g/mol
Exact Mass518.10
IUPAC Name(4-chlorophenyl)methyl (3S)-3-[(benzylideneamino)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
SMILESO=C(NN=Cc1ccccc1)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=S)SCc1ccc(Cl)cc1
InChIInChI=1S/C27H23ClN4OS2/c28-20-12-10-19(11-13-20)17-35-27(34)32-16-24-22(21-8-4-5-9-23(21)30-24)14-25(32)26(33)31-29-15-18-6-2-1-3-7-18/h1-13,15,25,30H,14,16-17H2,(H,31,33)/t25-/m0/s1
InChIKeyGCQRZRZZVBIWAZ-VWLOTQADSA-N
XLogP5.92
TPSA60.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.10
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl (3S)-3-[(benzylideneamino)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?
The IUPAC name of (4-chlorophenyl)methyl (3S)-3-[(benzylideneamino)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate (CID 56614200) is (4-chlorophenyl)methyl (3S)-3-[(benzylideneamino)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate.
What is the SMILES notation for (4-chlorophenyl)methyl (3S)-3-[(benzylideneamino)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?
The canonical SMILES for (4-chlorophenyl)methyl (3S)-3-[(benzylideneamino)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate is O=C(NN=Cc1ccccc1)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=S)SCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl (3S)-3-[(benzylideneamino)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?
The InChIKey is GCQRZRZZVBIWAZ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H23ClN4OS2/c28-20-12-10-19(11-13-20)17-35-27(34)32-16-24-22(21-8-4-5-9-23(21)30-24)14-25(32)26(33)31-29-15-18-6-2-1-3-7-18/h1-13,15,25,30H,14,16-17H2,(H,31,33)/t25-/m0/s1.
What are the key properties of (4-chlorophenyl)methyl (3S)-3-[(benzylideneamino)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?
(4-chlorophenyl)methyl (3S)-3-[(benzylideneamino)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate has a molecular weight of 519.10 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl (3S)-3-[(benzylideneamino)carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate is sourced from PubChem (CID 56614200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).