2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)butanenitrile

C10H15N3S2 — CID 63054268

IUPAC2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)butanenitrile
SMILESCCCNC(C#N)CCSc1nccs1
InChIInChI=1S/C10H15N3S2/c1-2-4-12-9(8-11)3-6-14-10-13-5-7-15-10/h5,7,9,12H,2-4,6H2,1H3
InChIKeyITXNQWOGDFQSSM-UHFFFAOYSA-N
MW241.38 g/mol
LogP2.52
Rot. Bonds7

About 2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)butanenitrile

2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)butanenitrile (PubChem CID 63054268) has the molecular formula C10H15N3S2 and a molecular weight of 241.38 g/mol. Its IUPAC name is 2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)butanenitrile.

Molecular Properties

Compound Name2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)butanenitrile
PubChem CID63054268
Molecular FormulaC10H15N3S2
Molecular Weight241.38 g/mol
Exact Mass241.07
IUPAC Name2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)butanenitrile
SMILESCCCNC(C#N)CCSc1nccs1
InChIInChI=1S/C10H15N3S2/c1-2-4-12-9(8-11)3-6-14-10-13-5-7-15-10/h5,7,9,12H,2-4,6H2,1H3
InChIKeyITXNQWOGDFQSSM-UHFFFAOYSA-N
XLogP2.52
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 52.52
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-(propylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanenitrile
CID 63055136
4-(4-fluorophenyl)sulfanyl-2-(propylamino)butanenitrile
CID 63055475
N-ethyl-5-(1,3-thiazol-2-ylsulfanyl)pentan-2-amine
CID 64626311
4-(4-methoxyphenyl)sulfanyl-2-(propylamino)butanenitrile
CID 63054595
3-methyl-N-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]butan-2-amine
CID 62580844
N-methyl-2-(1,3-thiazol-2-ylsulfanyl)ethanamine
CID 61386152
N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]butan-2-amine
CID 115721327
N-[1-(4-propan-2-ylphenyl)-2-(1,3-thiazol-2-ylsulfanyl)ethyl]propan-1-amine
CID 64626706
N-ethyl-3-(1,3-thiazol-2-ylsulfanyl)propan-1-amine
CID 61386176
3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]pentan-2-amine
CID 115721318
2-(propylamino)-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanenitrile
CID 63054624
4-methyl-N-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pentan-1-amine
CID 62579563

Frequently Asked Questions

What is the IUPAC name of 2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)butanenitrile?
The IUPAC name of 2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)butanenitrile (CID 63054268) is 2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)butanenitrile.
What is the SMILES notation for 2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)butanenitrile?
The canonical SMILES for 2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)butanenitrile is CCCNC(C#N)CCSc1nccs1.
What is the InChIKey of 2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)butanenitrile?
The InChIKey is ITXNQWOGDFQSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3S2/c1-2-4-12-9(8-11)3-6-14-10-13-5-7-15-10/h5,7,9,12H,2-4,6H2,1H3.
What are the key properties of 2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)butanenitrile?
2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)butanenitrile has a molecular weight of 241.38 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)butanenitrile is sourced from PubChem (CID 63054268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).