2-benzylsulfanyl-3-cyanothiolane-2-carboxamide

C13H14N2OS2 — CID 134929312

IUPAC2-benzylsulfanyl-3-cyanothiolane-2-carboxamide
SMILESN#CC1CCSC1(SCc1ccccc1)C(N)=O
InChIInChI=1S/C13H14N2OS2/c14-8-11-6-7-17-13(11,12(15)16)18-9-10-4-2-1-3-5-10/h1-5,11H,6-7,9H2,(H2,15,16)
InChIKeyMATMQHWJPBLTCB-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.38
Rot. Bonds4

About 2-benzylsulfanyl-3-cyanothiolane-2-carboxamide

2-benzylsulfanyl-3-cyanothiolane-2-carboxamide (PubChem CID 134929312) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-cyanothiolane-2-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-3-cyanothiolane-2-carboxamide
PubChem CID134929312
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Name2-benzylsulfanyl-3-cyanothiolane-2-carboxamide
SMILESN#CC1CCSC1(SCc1ccccc1)C(N)=O
InChIInChI=1S/C13H14N2OS2/c14-8-11-6-7-17-13(11,12(15)16)18-9-10-4-2-1-3-5-10/h1-5,11H,6-7,9H2,(H2,15,16)
InChIKeyMATMQHWJPBLTCB-UHFFFAOYSA-N
XLogP2.38
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-benzylsulfanyl-3-cyanothiolane-2-carboxamide 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

2-[(3-Cyanophenyl)methylsulfanyl]-2-cyclopentylacetamide
CID 162660649
2-[(4-Cyanophenyl)methylsulfanyl]-2-cyclopentylacetamide
CID 162649018
2-Benzylsulfanyl-2-cyanoacetamide
CID 69902506
2-Thiocyanato-3-phenylpropanamide
CID 129767980
3-Acetyl-2-benzylsulfanylthiolane-2-carboxamide
CID 134929233
(2R,3R)-2-methyl-3-phenylthiolane-2-carboxamide
CID 138985159
2-Benzylsulfanylcyclopentene-1-carboxamide
CID 13747891
5-Benzylsulfanyl-3-oxo-1,2-thiazole-4-carbonitrile
CID 15278787
4-Benzylsulfanylbutanamide
CID 54555973
(2R)-3-benzylsulfanyl-2-cyano-2-methylpropanamide
CID 57856628
2-(Benzylsulfonylmethyl)-4-cyanobutanamide
CID 69846286
(5-Amino-2-cyano-5-oxopentan-2-yl) benzenecarbodithioate
CID 123882327

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-cyanothiolane-2-carboxamide?
The IUPAC name of 2-benzylsulfanyl-3-cyanothiolane-2-carboxamide (CID 134929312) is 2-benzylsulfanyl-3-cyanothiolane-2-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-3-cyanothiolane-2-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-3-cyanothiolane-2-carboxamide is N#CC1CCSC1(SCc1ccccc1)C(N)=O.
What is the InChIKey of 2-benzylsulfanyl-3-cyanothiolane-2-carboxamide?
The InChIKey is MATMQHWJPBLTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS2/c14-8-11-6-7-17-13(11,12(15)16)18-9-10-4-2-1-3-5-10/h1-5,11H,6-7,9H2,(H2,15,16).
What are the key properties of 2-benzylsulfanyl-3-cyanothiolane-2-carboxamide?
2-benzylsulfanyl-3-cyanothiolane-2-carboxamide has a molecular weight of 278.40 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-cyanothiolane-2-carboxamide is sourced from PubChem (CID 134929312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).