3-[(4-chloro-1,3-thiazol-2-yl)-propan-2-ylamino]propanenitrile

C9H12ClN3S — CID 83151920

IUPAC3-[(4-chloro-1,3-thiazol-2-yl)-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)c1nc(Cl)cs1
InChIInChI=1S/C9H12ClN3S/c1-7(2)13(5-3-4-11)9-12-8(10)6-14-9/h6-7H,3,5H2,1-2H3
InChIKeyOACKLXKIFAXFBB-UHFFFAOYSA-N
MW229.74 g/mol
LogP2.92
Rot. Bonds4

About 3-[(4-chloro-1,3-thiazol-2-yl)-propan-2-ylamino]propanenitrile

3-[(4-chloro-1,3-thiazol-2-yl)-propan-2-ylamino]propanenitrile (PubChem CID 83151920) has the molecular formula C9H12ClN3S and a molecular weight of 229.74 g/mol. Its IUPAC name is 3-[(4-chloro-1,3-thiazol-2-yl)-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[(4-chloro-1,3-thiazol-2-yl)-propan-2-ylamino]propanenitrile
PubChem CID83151920
Molecular FormulaC9H12ClN3S
Molecular Weight229.74 g/mol
Exact Mass229.04
IUPAC Name3-[(4-chloro-1,3-thiazol-2-yl)-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)c1nc(Cl)cs1
InChIInChI=1S/C9H12ClN3S/c1-7(2)13(5-3-4-11)9-12-8(10)6-14-9/h6-7H,3,5H2,1-2H3
InChIKeyOACKLXKIFAXFBB-UHFFFAOYSA-N
XLogP2.92
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.74
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1,3-thiazol-2-yl)-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[(4-chloro-1,3-thiazol-2-yl)-propan-2-ylamino]propanenitrile (CID 83151920) is 3-[(4-chloro-1,3-thiazol-2-yl)-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[(4-chloro-1,3-thiazol-2-yl)-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[(4-chloro-1,3-thiazol-2-yl)-propan-2-ylamino]propanenitrile is CC(C)N(CCC#N)c1nc(Cl)cs1.
What is the InChIKey of 3-[(4-chloro-1,3-thiazol-2-yl)-propan-2-ylamino]propanenitrile?
The InChIKey is OACKLXKIFAXFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3S/c1-7(2)13(5-3-4-11)9-12-8(10)6-14-9/h6-7H,3,5H2,1-2H3.
What are the key properties of 3-[(4-chloro-1,3-thiazol-2-yl)-propan-2-ylamino]propanenitrile?
3-[(4-chloro-1,3-thiazol-2-yl)-propan-2-ylamino]propanenitrile has a molecular weight of 229.74 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1,3-thiazol-2-yl)-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 83151920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).