S-(3-aminopropyl) benzenecarbothioate

C10H13NOS — CID 71402866

IUPACS-(3-aminopropyl) benzenecarbothioate
SMILESNCCCSC(=O)c1ccccc1
InChIInChI=1S/C10H13NOS/c11-7-4-8-13-10(12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,11H2
InChIKeyOSGYUKDUKLQGAL-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.91
Rot. Bonds4

About S-(3-aminopropyl) benzenecarbothioate

S-(3-aminopropyl) benzenecarbothioate (PubChem CID 71402866) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is S-(3-aminopropyl) benzenecarbothioate.

Molecular Properties

Compound NameS-(3-aminopropyl) benzenecarbothioate
PubChem CID71402866
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC NameS-(3-aminopropyl) benzenecarbothioate
SMILESNCCCSC(=O)c1ccccc1
InChIInChI=1S/C10H13NOS/c11-7-4-8-13-10(12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,11H2
InChIKeyOSGYUKDUKLQGAL-UHFFFAOYSA-N
XLogP1.91
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-(3-aminopropyl) benzenecarbothioate 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-decyl benzenecarbothioate
CID 11616108
S-(2-carbonochloridoyloxyethyl) benzenecarbothioate
CID 71349045
S-(6-pyridin-1-ium-1-ylhexyl) benzenecarbothioate
CID 132598060
S-(3-methylbutyl) benzenecarbothioate
CID 23432719
S-[2-[[2-[[2-[[2-(3-aminopropylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] benzenecarbothioate
CID 90452282
S-[3-[ethoxy(dimethyl)silyl]propyl] benzenecarbothioate
CID 59365618
S-[2-(4-fluorophenyl)ethyl] benzenecarbothioate
CID 11687552
3-aminopropyl benzoate;ethane
CID 144783067
S-amino benzenecarbothioate
CID 569822
S-[(4S)-5-ethoxysulfanyl-4-methylpentyl] benzenecarbothioate
CID 143667740
benzoylsulfanylmethyl(dimethyl)azanium chloride
CID 171371334
(2S)-1-(4-benzoylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
CID 86735054

Frequently Asked Questions

What is the IUPAC name of S-(3-aminopropyl) benzenecarbothioate?
The IUPAC name of S-(3-aminopropyl) benzenecarbothioate (CID 71402866) is S-(3-aminopropyl) benzenecarbothioate.
What is the SMILES notation for S-(3-aminopropyl) benzenecarbothioate?
The canonical SMILES for S-(3-aminopropyl) benzenecarbothioate is NCCCSC(=O)c1ccccc1.
What is the InChIKey of S-(3-aminopropyl) benzenecarbothioate?
The InChIKey is OSGYUKDUKLQGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c11-7-4-8-13-10(12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,11H2.
What are the key properties of S-(3-aminopropyl) benzenecarbothioate?
S-(3-aminopropyl) benzenecarbothioate has a molecular weight of 195.29 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-aminopropyl) benzenecarbothioate is sourced from PubChem (CID 71402866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).