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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Related Compounds

ethyl 2-[2-[2-cyanoethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]acetate
CID 80575808
3-[(2-amino-6-chloropyrimidin-4-yl)-propan-2-ylamino]propanenitrile
CID 80735514
3-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-propan-2-ylamino]propanenitrile
CID 80954108
4-chloro-N,N-bis(2-methylpropyl)-1,3-thiazol-2-amine
CID 83157054
4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)-1,3-thiazol-2-amine
CID 83156097
4-chloro-N,N-dimethyl-1,3-thiazol-2-amine
CID 68840678
4-chloro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)-1,3-thiazol-2-amine
CID 106619127
3-[[3-(1-methoxyethyl)-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanenitrile
CID 114268224
3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-propan-2-ylamino]propanenitrile
CID 80810624
3-[(3-bromo-5-chloro-2-pyridinyl)-propan-2-ylamino]propanenitrile
CID 114835463
1-N-(4-chloro-1,3-thiazol-2-yl)-1-N,4-dimethylpentane-1,3-diamine
CID 83155925
3-[(6-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]propanenitrile
CID 62101200

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).