S-(1H-indol-3-yl) carbamothioate

C9H8N2OS — CID 118129188

IUPACS-(1H-indol-3-yl) carbamothioate
SMILESNC(=O)Sc1c[nH]c2ccccc12
InChIInChI=1S/C9H8N2OS/c10-9(12)13-8-5-11-7-4-2-1-3-6(7)8/h1-5,11H,(H2,10,12)
InChIKeyCOKRBQZQCWPQDF-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.34
Rot. Bonds1

About S-(1H-indol-3-yl) carbamothioate

S-(1H-indol-3-yl) carbamothioate (PubChem CID 118129188) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is S-(1H-indol-3-yl) carbamothioate.

Molecular Properties

Compound NameS-(1H-indol-3-yl) carbamothioate
PubChem CID118129188
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC NameS-(1H-indol-3-yl) carbamothioate
SMILESNC(=O)Sc1c[nH]c2ccccc12
InChIInChI=1S/C9H8N2OS/c10-9(12)13-8-5-11-7-4-2-1-3-6(7)8/h1-5,11H,(H2,10,12)
InChIKeyCOKRBQZQCWPQDF-UHFFFAOYSA-N
XLogP2.34
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-bis(1H-indol-3-yl)urea
CID 57486091
2-(1H-indol-3-ylsulfanyl)butanedioic acid
CID 11837363
methyl (E)-3-fluoro-3-(1H-indol-3-ylsulfanyl)-2-(trifluoromethyl)prop-2-enoate
CID 5373017
3-methoxysulfanyl-1H-indole
CID 141186328
2,3-bis(1H-indol-3-yl)but-2-enedioic acid
CID 57224094
2-amino-2-hydroxy-1-(1H-indol-3-yl)ethanone
CID 147638405
2-amino-2-(1H-indol-3-yl)acetyl chloride
CID 88673710
4-(1H-indol-3-yl)butanamide
CID 588715
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
N-[2-(1H-indol-3-ylsulfanyl)ethyl]-2-phenylacetamide
CID 2156352
N,N-dibenzyl-2-(1H-indol-3-ylsulfanyl)acetamide
CID 164625229
1H-indole-3-carbonyl chloride;hydrochloride
CID 87937583

Frequently Asked Questions

What is the IUPAC name of S-(1H-indol-3-yl) carbamothioate?
The IUPAC name of S-(1H-indol-3-yl) carbamothioate (CID 118129188) is S-(1H-indol-3-yl) carbamothioate.
What is the SMILES notation for S-(1H-indol-3-yl) carbamothioate?
The canonical SMILES for S-(1H-indol-3-yl) carbamothioate is NC(=O)Sc1c[nH]c2ccccc12.
What is the InChIKey of S-(1H-indol-3-yl) carbamothioate?
The InChIKey is COKRBQZQCWPQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c10-9(12)13-8-5-11-7-4-2-1-3-6(7)8/h1-5,11H,(H2,10,12).
What are the key properties of S-(1H-indol-3-yl) carbamothioate?
S-(1H-indol-3-yl) carbamothioate has a molecular weight of 192.24 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1H-indol-3-yl) carbamothioate is sourced from PubChem (CID 118129188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).