3-(1H-indol-3-yl)propanethioamide

C11H12N2S — CID 3979253

IUPAC3-(1H-indol-3-yl)propanethioamide
SMILESNC(=S)CCc1c[nH]c2ccccc12
InChIInChI=1S/C11H12N2S/c12-11(14)6-5-8-7-13-10-4-2-1-3-9(8)10/h1-4,7,13H,5-6H2,(H2,12,14)
InChIKeyVEVIATJMOCYVFU-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.39
Rot. Bonds3

About 3-(1H-indol-3-yl)propanethioamide

3-(1H-indol-3-yl)propanethioamide (PubChem CID 3979253) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)propanethioamide.

Molecular Properties

Compound Name3-(1H-indol-3-yl)propanethioamide
PubChem CID3979253
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name3-(1H-indol-3-yl)propanethioamide
SMILESNC(=S)CCc1c[nH]c2ccccc12
InChIInChI=1S/C11H12N2S/c12-11(14)6-5-8-7-13-10-4-2-1-3-9(8)10/h1-4,7,13H,5-6H2,(H2,12,14)
InChIKeyVEVIATJMOCYVFU-UHFFFAOYSA-N
XLogP2.39
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-indol-3-yl)butanamide
CID 588715
3-(1H-indol-3-yl)propanoyloxidanium
CID 142492757
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
3-(1H-indol-3-yl)propane-1,1-diol
CID 22219738
5-(1H-indol-3-yl)-1-phenylpentane-2-thione
CID 58171080
2-[3-(1H-indol-3-yl)propanoylamino]benzamide
CID 17415976
N-carbamoyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 123961243
1-(1H-indol-3-yl)hexan-3-one
CID 166814803
N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 23938574
1-(1H-indol-3-yl)-4-methylpentan-3-one
CID 154964513
N-amino-N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 174771229
8-(1H-indol-3-yl)octan-1-amine
CID 57188115

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)propanethioamide?
The IUPAC name of 3-(1H-indol-3-yl)propanethioamide (CID 3979253) is 3-(1H-indol-3-yl)propanethioamide.
What is the SMILES notation for 3-(1H-indol-3-yl)propanethioamide?
The canonical SMILES for 3-(1H-indol-3-yl)propanethioamide is NC(=S)CCc1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-yl)propanethioamide?
The InChIKey is VEVIATJMOCYVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c12-11(14)6-5-8-7-13-10-4-2-1-3-9(8)10/h1-4,7,13H,5-6H2,(H2,12,14).
What are the key properties of 3-(1H-indol-3-yl)propanethioamide?
3-(1H-indol-3-yl)propanethioamide has a molecular weight of 204.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)propanethioamide is sourced from PubChem (CID 3979253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).