S-pyridin-4-yl 1-benzylindole-2-carbothioate

C21H16N2OS — CID 16681534

IUPACS-pyridin-4-yl 1-benzylindole-2-carbothioate
SMILESO=C(Sc1ccncc1)c1cc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C21H16N2OS/c24-21(25-18-10-12-22-13-11-18)20-14-17-8-4-5-9-19(17)23(20)15-16-6-2-1-3-7-16/h1-14H,15H2
InChIKeyPOBZAHROZBLLSA-UHFFFAOYSA-N
MW344.44 g/mol
LogP5.02
Rot. Bonds4

About S-pyridin-4-yl 1-benzylindole-2-carbothioate

S-pyridin-4-yl 1-benzylindole-2-carbothioate (PubChem CID 16681534) has the molecular formula C21H16N2OS and a molecular weight of 344.44 g/mol. Its IUPAC name is S-pyridin-4-yl 1-benzylindole-2-carbothioate.

Molecular Properties

Compound NameS-pyridin-4-yl 1-benzylindole-2-carbothioate
PubChem CID16681534
Molecular FormulaC21H16N2OS
Molecular Weight344.44 g/mol
Exact Mass344.10
IUPAC NameS-pyridin-4-yl 1-benzylindole-2-carbothioate
SMILESO=C(Sc1ccncc1)c1cc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C21H16N2OS/c24-21(25-18-10-12-22-13-11-18)20-14-17-8-4-5-9-19(17)23(20)15-16-6-2-1-3-7-16/h1-14H,15H2
InChIKeyPOBZAHROZBLLSA-UHFFFAOYSA-N
XLogP5.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-pyridin-4-yl 1-benzylindole-2-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[4-[(1-benzylindole-2-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56544298
1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid
CID 22310877
1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride
CID 110193090
1-benzyl-N,N-dipropylindole-2-carboxamide
CID 69461033
2-iodo-1-(pyridin-4-ylmethyl)indole
CID 145189554
1-[(5-methyl-3-pyridinyl)methyl]indole-2-carboxylic acid
CID 102881657
1-benzyl-N-(6-methyl-2-pyridinyl)indole-2-carboxamide
CID 11056970
1-benzyl-N-[(1R)-1-phenylethyl]indole-2-carboxamide
CID 7313084
1-benzyl-N-(1-hydroxypropan-2-yl)indole-2-carboxamide
CID 78888011
1-benzyl-2-oxoquinoline-3-carboxylic acid
CID 22754333
1-benzyl-N-[(4-methylsulfonylphenyl)methyl]indole-2-carboxamide
CID 60511957
1-[(4-aminophenyl)methyl]indole-2-carboxylic acid;2,2,2-trifluoroacetamide
CID 161133236

Frequently Asked Questions

What is the IUPAC name of S-pyridin-4-yl 1-benzylindole-2-carbothioate?
The IUPAC name of S-pyridin-4-yl 1-benzylindole-2-carbothioate (CID 16681534) is S-pyridin-4-yl 1-benzylindole-2-carbothioate.
What is the SMILES notation for S-pyridin-4-yl 1-benzylindole-2-carbothioate?
The canonical SMILES for S-pyridin-4-yl 1-benzylindole-2-carbothioate is O=C(Sc1ccncc1)c1cc2ccccc2n1Cc1ccccc1.
What is the InChIKey of S-pyridin-4-yl 1-benzylindole-2-carbothioate?
The InChIKey is POBZAHROZBLLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2OS/c24-21(25-18-10-12-22-13-11-18)20-14-17-8-4-5-9-19(17)23(20)15-16-6-2-1-3-7-16/h1-14H,15H2.
What are the key properties of S-pyridin-4-yl 1-benzylindole-2-carbothioate?
S-pyridin-4-yl 1-benzylindole-2-carbothioate has a molecular weight of 344.44 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-pyridin-4-yl 1-benzylindole-2-carbothioate is sourced from PubChem (CID 16681534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).