CID 59088415

C3H6BNS — CID 59088415

IUPAC—
SMILES[2H]N([B])C(=S)CC
InChIInChI=1S/C3H6BNS/c1-2-3(6)5-4/h2H2,1H3,(H,5,6)/i/hD
InChIKeyHHVBHTMEVDFJTJ-DYCDLGHISA-N
MW99.97 g/mol
LogP0.40
Rot. Bonds1

About CID 59088415

CID 59088415 (PubChem CID 59088415) has the molecular formula C3H6BNS and a molecular weight of 99.97 g/mol.

Molecular Properties

Compound NameCID 59088415
PubChem CID59088415
Molecular FormulaC3H6BNS
Molecular Weight99.97 g/mol
Exact Mass100.04
IUPAC Name—
SMILES[2H]N([B])C(=S)CC
InChIInChI=1S/C3H6BNS/c1-2-3(6)5-4/h2H2,1H3,(H,5,6)/i/hD
InChIKeyHHVBHTMEVDFJTJ-DYCDLGHISA-N
XLogP0.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.97
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 59088415 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

N-(2-fluoroethyl)propanethioamide
CID 175723324
N-[2-[bis[2-(ethanethioylamino)ethyl]amino]ethyl]propanethioamide
CID 59429219
N-prop-2-enylpropanethioamide
CID 15420967
propanethioyl propanedithioate
CID 12761861
N-[(1R,2R)-2-iodocyclohexyl]propanethioamide
CID 134892002
N'-propanethioylpropanethiohydrazide;pyridine
CID 160799878
N,N-diethylpropanethioamide
CID 638150
CID 88709878
CID 88709878
N,N-diethylpropanethioamide;methane;methyl propanoate
CID 158248779
N,N'-didodecylheptanedithioamide
CID 23451988
N-butylheptanethioamide
CID 88529052
3-sulfanylidenepentanoic acid
CID 56610354

Frequently Asked Questions

What is the IUPAC name of CID 59088415?
The IUPAC name of CID 59088415 (CID 59088415) is not available.
What is the SMILES notation for CID 59088415?
The canonical SMILES for CID 59088415 is [2H]N([B])C(=S)CC.
What is the InChIKey of CID 59088415?
The InChIKey is HHVBHTMEVDFJTJ-DYCDLGHISA-N. The full InChI is InChI=1S/C3H6BNS/c1-2-3(6)5-4/h2H2,1H3,(H,5,6)/i/hD.
What are the key properties of CID 59088415?
CID 59088415 has a molecular weight of 99.97 g/mol, XLogP of 0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59088415 is sourced from PubChem (CID 59088415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).