2-cyclopropyl-2-(propan-2-ylamino)-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile

C12H17N3S2 — CID 63906583

IUPAC2-cyclopropyl-2-(propan-2-ylamino)-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile
SMILESCC(C)NC(C#N)(CSc1nccs1)C1CC1
InChIInChI=1S/C12H17N3S2/c1-9(2)15-12(7-13,10-3-4-10)8-17-11-14-5-6-16-11/h5-6,9-10,15H,3-4,8H2,1-2H3
InChIKeyYPPYCKXXEKUREW-UHFFFAOYSA-N
MW267.42 g/mol
LogP2.91
Rot. Bonds6

About 2-cyclopropyl-2-(propan-2-ylamino)-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile

2-cyclopropyl-2-(propan-2-ylamino)-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile (PubChem CID 63906583) has the molecular formula C12H17N3S2 and a molecular weight of 267.42 g/mol. Its IUPAC name is 2-cyclopropyl-2-(propan-2-ylamino)-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-(propan-2-ylamino)-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile
PubChem CID63906583
Molecular FormulaC12H17N3S2
Molecular Weight267.42 g/mol
Exact Mass267.09
IUPAC Name2-cyclopropyl-2-(propan-2-ylamino)-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile
SMILESCC(C)NC(C#N)(CSc1nccs1)C1CC1
InChIInChI=1S/C12H17N3S2/c1-9(2)15-12(7-13,10-3-4-10)8-17-11-14-5-6-16-11/h5-6,9-10,15H,3-4,8H2,1-2H3
InChIKeyYPPYCKXXEKUREW-UHFFFAOYSA-N
XLogP2.91
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-cyclopropyl-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile
CID 63906378
2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(propan-2-ylamino)propanenitrile
CID 63907276
2-cyclopropyl-3-methylsulfanyl-2-(propan-2-ylamino)propanenitrile
CID 63907007
3-cyclopentylsulfanyl-2-cyclopropyl-2-(propan-2-ylamino)propanenitrile
CID 63907237
2-cyclopropyl-3-imidazol-1-yl-2-(propan-2-ylamino)propanenitrile
CID 63906457
2-cyclopropyl-3-(2,6-difluorophenoxy)-2-(propan-2-ylamino)propanenitrile
CID 81268540
2-cyclopropyl-2-(propan-2-ylamino)-3-(3,4,5-trimethylpyrazol-1-yl)propanenitrile
CID 63905645
2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile
CID 63907621
1-(1,3-thiazol-2-ylsulfanyl)propan-2-amine
CID 64628516
3-(1,3-thiazol-2-ylsulfanyl)butanenitrile
CID 61220077
2-(ethylamino)-2-methyl-4-(1,3-thiazol-2-ylsulfanyl)pentanenitrile
CID 64709604
2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)butanenitrile
CID 63054268

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(propan-2-ylamino)-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile?
The IUPAC name of 2-cyclopropyl-2-(propan-2-ylamino)-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile (CID 63906583) is 2-cyclopropyl-2-(propan-2-ylamino)-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile.
What is the SMILES notation for 2-cyclopropyl-2-(propan-2-ylamino)-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile?
The canonical SMILES for 2-cyclopropyl-2-(propan-2-ylamino)-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile is CC(C)NC(C#N)(CSc1nccs1)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(propan-2-ylamino)-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile?
The InChIKey is YPPYCKXXEKUREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S2/c1-9(2)15-12(7-13,10-3-4-10)8-17-11-14-5-6-16-11/h5-6,9-10,15H,3-4,8H2,1-2H3.
What are the key properties of 2-cyclopropyl-2-(propan-2-ylamino)-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile?
2-cyclopropyl-2-(propan-2-ylamino)-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile has a molecular weight of 267.42 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(propan-2-ylamino)-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile is sourced from PubChem (CID 63906583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).