S-[(9-benzyl-1-methylpyrido[3,4-b]indole-3-carbonyl)amino] benzenecarbothioate

C27H21N3O2S — CID 171777211

IUPACS-[(9-benzyl-1-methylpyrido[3,4-b]indole-3-carbonyl)amino] benzenecarbothioate
SMILESCc1nc(C(=O)NSC(=O)c2ccccc2)cc2c3ccccc3n(Cc3ccccc3)c12
InChIInChI=1S/C27H21N3O2S/c1-18-25-22(16-23(28-18)26(31)29-33-27(32)20-12-6-3-7-13-20)21-14-8-9-15-24(21)30(25)17-19-10-4-2-5-11-19/h2-16H,17H2,1H3,(H,29,31)
InChIKeyIHVVTQRHVHNYMG-UHFFFAOYSA-N
MW451.55 g/mol
LogP5.76
Rot. Bonds4

About S-[(9-benzyl-1-methylpyrido[3,4-b]indole-3-carbonyl)amino] benzenecarbothioate

S-[(9-benzyl-1-methylpyrido[3,4-b]indole-3-carbonyl)amino] benzenecarbothioate (PubChem CID 171777211) has the molecular formula C27H21N3O2S and a molecular weight of 451.55 g/mol. Its IUPAC name is S-[(9-benzyl-1-methylpyrido[3,4-b]indole-3-carbonyl)amino] benzenecarbothioate.

Molecular Properties

Compound NameS-[(9-benzyl-1-methylpyrido[3,4-b]indole-3-carbonyl)amino] benzenecarbothioate
PubChem CID171777211
Molecular FormulaC27H21N3O2S
Molecular Weight451.55 g/mol
Exact Mass451.14
IUPAC NameS-[(9-benzyl-1-methylpyrido[3,4-b]indole-3-carbonyl)amino] benzenecarbothioate
SMILESCc1nc(C(=O)NSC(=O)c2ccccc2)cc2c3ccccc3n(Cc3ccccc3)c12
InChIInChI=1S/C27H21N3O2S/c1-18-25-22(16-23(28-18)26(31)29-33-27(32)20-12-6-3-7-13-20)21-14-8-9-15-24(21)30(25)17-19-10-4-2-5-11-19/h2-16H,17H2,1H3,(H,29,31)
InChIKeyIHVVTQRHVHNYMG-UHFFFAOYSA-N
XLogP5.76
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(9-benzyl-1-methylpyrido[3,4-b]indole-3-carbonyl)amino] benzenecarbothioate?
The IUPAC name of S-[(9-benzyl-1-methylpyrido[3,4-b]indole-3-carbonyl)amino] benzenecarbothioate (CID 171777211) is S-[(9-benzyl-1-methylpyrido[3,4-b]indole-3-carbonyl)amino] benzenecarbothioate.
What is the SMILES notation for S-[(9-benzyl-1-methylpyrido[3,4-b]indole-3-carbonyl)amino] benzenecarbothioate?
The canonical SMILES for S-[(9-benzyl-1-methylpyrido[3,4-b]indole-3-carbonyl)amino] benzenecarbothioate is Cc1nc(C(=O)NSC(=O)c2ccccc2)cc2c3ccccc3n(Cc3ccccc3)c12.
What is the InChIKey of S-[(9-benzyl-1-methylpyrido[3,4-b]indole-3-carbonyl)amino] benzenecarbothioate?
The InChIKey is IHVVTQRHVHNYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2S/c1-18-25-22(16-23(28-18)26(31)29-33-27(32)20-12-6-3-7-13-20)21-14-8-9-15-24(21)30(25)17-19-10-4-2-5-11-19/h2-16H,17H2,1H3,(H,29,31).
What are the key properties of S-[(9-benzyl-1-methylpyrido[3,4-b]indole-3-carbonyl)amino] benzenecarbothioate?
S-[(9-benzyl-1-methylpyrido[3,4-b]indole-3-carbonyl)amino] benzenecarbothioate has a molecular weight of 451.55 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(9-benzyl-1-methylpyrido[3,4-b]indole-3-carbonyl)amino] benzenecarbothioate is sourced from PubChem (CID 171777211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).