2,3-dihydroindole-1-carbothioic S-acid;propanamide

C12H16N2O2S — CID 87347076

IUPAC2,3-dihydroindole-1-carbothioic S-acid;propanamide
SMILESCCC(N)=O.O=C(S)N1CCc2ccccc21
InChIInChI=1S/C9H9NOS.C3H7NO/c11-9(12)10-6-5-7-3-1-2-4-8(7)10;1-2-3(4)5/h1-4H,5-6H2,(H,11,12);2H2,1H3,(H2,4,5)
InChIKeySRTRZWSKLBTBNI-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.98
Rot. Bonds1

About 2,3-dihydroindole-1-carbothioic S-acid;propanamide

2,3-dihydroindole-1-carbothioic S-acid;propanamide (PubChem CID 87347076) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2,3-dihydroindole-1-carbothioic S-acid;propanamide.

Molecular Properties

Compound Name2,3-dihydroindole-1-carbothioic S-acid;propanamide
PubChem CID87347076
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2,3-dihydroindole-1-carbothioic S-acid;propanamide
SMILESCCC(N)=O.O=C(S)N1CCc2ccccc21
InChIInChI=1S/C9H9NOS.C3H7NO/c11-9(12)10-6-5-7-3-1-2-4-8(7)10;1-2-3(4)5/h1-4H,5-6H2,(H,11,12);2H2,1H3,(H2,4,5)
InChIKeySRTRZWSKLBTBNI-UHFFFAOYSA-N
XLogP1.98
TPSA63.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,3-dihydroindole-1-carbothioic S-acid;propanamide 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-ethyl 2,3-dihydroindole-1-carbothioate
CID 46914254
N'-ethyl-2,3-dihydroindole-1-carboximidamide
CID 62360655
N,N-diethyl-2,3-dihydroindole-1-carboxamide
CID 2987329
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]propanamide
CID 47413298
2-amino-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 20806588
2-(diethylamino)-1-(2,3-dihydroindol-1-yl)ethanone
CID 3028969
N'-propyl-2,3-dihydroindole-1-carboximidamide
CID 62360656
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine
CID 110930545
3-amino-1-(2,3-dihydroindol-1-yl)-3-methylbutan-1-one
CID 64686330
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
1-(2,3-dihydroindol-1-yl)undecan-1-one
CID 4052782

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroindole-1-carbothioic S-acid;propanamide?
The IUPAC name of 2,3-dihydroindole-1-carbothioic S-acid;propanamide (CID 87347076) is 2,3-dihydroindole-1-carbothioic S-acid;propanamide.
What is the SMILES notation for 2,3-dihydroindole-1-carbothioic S-acid;propanamide?
The canonical SMILES for 2,3-dihydroindole-1-carbothioic S-acid;propanamide is CCC(N)=O.O=C(S)N1CCc2ccccc21.
What is the InChIKey of 2,3-dihydroindole-1-carbothioic S-acid;propanamide?
The InChIKey is SRTRZWSKLBTBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS.C3H7NO/c11-9(12)10-6-5-7-3-1-2-4-8(7)10;1-2-3(4)5/h1-4H,5-6H2,(H,11,12);2H2,1H3,(H2,4,5).
What are the key properties of 2,3-dihydroindole-1-carbothioic S-acid;propanamide?
2,3-dihydroindole-1-carbothioic S-acid;propanamide has a molecular weight of 252.34 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroindole-1-carbothioic S-acid;propanamide is sourced from PubChem (CID 87347076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).