(3-cyano-3-thiophen-3-ylpropyl)carbamic acid

C9H10N2O2S — CID 67242999

IUPAC(3-cyano-3-thiophen-3-ylpropyl)carbamic acid
SMILESN#CC(CCNC(=O)O)c1ccsc1
InChIInChI=1S/C9H10N2O2S/c10-5-7(1-3-11-9(12)13)8-2-4-14-6-8/h2,4,6-7,11H,1,3H2,(H,12,13)
InChIKeyNWRPKTDMUNJBNH-UHFFFAOYSA-N
MW210.26 g/mol
LogP2.01
Rot. Bonds4

About (3-cyano-3-thiophen-3-ylpropyl)carbamic acid

(3-cyano-3-thiophen-3-ylpropyl)carbamic acid (PubChem CID 67242999) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is (3-cyano-3-thiophen-3-ylpropyl)carbamic acid.

Molecular Properties

Compound Name(3-cyano-3-thiophen-3-ylpropyl)carbamic acid
PubChem CID67242999
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name(3-cyano-3-thiophen-3-ylpropyl)carbamic acid
SMILESN#CC(CCNC(=O)O)c1ccsc1
InChIInChI=1S/C9H10N2O2S/c10-5-7(1-3-11-9(12)13)8-2-4-14-6-8/h2,4,6-7,11H,1,3H2,(H,12,13)
InChIKeyNWRPKTDMUNJBNH-UHFFFAOYSA-N
XLogP2.01
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-cyano-3-thiophen-3-ylpropyl)carbamic acid?
The IUPAC name of (3-cyano-3-thiophen-3-ylpropyl)carbamic acid (CID 67242999) is (3-cyano-3-thiophen-3-ylpropyl)carbamic acid.
What is the SMILES notation for (3-cyano-3-thiophen-3-ylpropyl)carbamic acid?
The canonical SMILES for (3-cyano-3-thiophen-3-ylpropyl)carbamic acid is N#CC(CCNC(=O)O)c1ccsc1.
What is the InChIKey of (3-cyano-3-thiophen-3-ylpropyl)carbamic acid?
The InChIKey is NWRPKTDMUNJBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c10-5-7(1-3-11-9(12)13)8-2-4-14-6-8/h2,4,6-7,11H,1,3H2,(H,12,13).
What are the key properties of (3-cyano-3-thiophen-3-ylpropyl)carbamic acid?
(3-cyano-3-thiophen-3-ylpropyl)carbamic acid has a molecular weight of 210.26 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-3-thiophen-3-ylpropyl)carbamic acid is sourced from PubChem (CID 67242999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).