3-[2-(diethylamino)-1,3-thiazol-5-yl]prop-2-enenitrile

C10H13N3S — CID 76915991

IUPAC3-[2-(diethylamino)-1,3-thiazol-5-yl]prop-2-enenitrile
SMILESCCN(CC)c1ncc(C=CC#N)s1
InChIInChI=1S/C10H13N3S/c1-3-13(4-2)10-12-8-9(14-10)6-5-7-11/h5-6,8H,3-4H2,1-2H3
InChIKeyBYVJBFDNZSZFJL-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.53
Rot. Bonds4

About 3-[2-(diethylamino)-1,3-thiazol-5-yl]prop-2-enenitrile

3-[2-(diethylamino)-1,3-thiazol-5-yl]prop-2-enenitrile (PubChem CID 76915991) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is 3-[2-(diethylamino)-1,3-thiazol-5-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-(diethylamino)-1,3-thiazol-5-yl]prop-2-enenitrile
PubChem CID76915991
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Name3-[2-(diethylamino)-1,3-thiazol-5-yl]prop-2-enenitrile
SMILESCCN(CC)c1ncc(C=CC#N)s1
InChIInChI=1S/C10H13N3S/c1-3-13(4-2)10-12-8-9(14-10)6-5-7-11/h5-6,8H,3-4H2,1-2H3
InChIKeyBYVJBFDNZSZFJL-UHFFFAOYSA-N
XLogP2.53
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-5-[(E)-3-(ethylamino)but-1-enyl]-1,3-thiazol-2-amine
CID 103092329
2-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carbaldehyde
CID 62750118
2-[2-(diethylamino)-1,3-thiazol-5-yl]propan-2-ol
CID 82425197
[[2-(diethylamino)-1,3-thiazol-5-yl]methylideneamino]thiourea
CID 1474841
2-[ethyl(2-methoxyethyl)amino]-1,3-thiazole-5-carbaldehyde
CID 62750478
5-(aminomethyl)-N,N-diethyl-1,3-thiazol-2-amine
CID 18801628
N,N-diethyl-5-[2-methyl-3-(propylamino)but-1-enyl]-1,3-thiazol-2-amine
CID 103093570
2-[[5-[(E)-2-[5-(diethylamino)-1,3-thiazol-2-yl]ethenyl]-1,3-thiazol-2-yl]methylidene]propanedinitrile
CID 101016111
2-N-ethyl-2-N-prop-2-ynyl-1,3-thiazole-2,5-diamine
CID 130767497
N,N-diethyl-5-[(Z)-(3-phenyl-1,2,4-triazol-4-yl)iminomethyl]-1,3-thiazol-2-amine
CID 9028424
5-[(Z)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-N,N-diethyl-1,3-thiazol-2-amine
CID 9058334
2-[(5-amino-1,3-thiazol-2-yl)-ethylamino]ethanol
CID 69335060

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)-1,3-thiazol-5-yl]prop-2-enenitrile?
The IUPAC name of 3-[2-(diethylamino)-1,3-thiazol-5-yl]prop-2-enenitrile (CID 76915991) is 3-[2-(diethylamino)-1,3-thiazol-5-yl]prop-2-enenitrile.
What is the SMILES notation for 3-[2-(diethylamino)-1,3-thiazol-5-yl]prop-2-enenitrile?
The canonical SMILES for 3-[2-(diethylamino)-1,3-thiazol-5-yl]prop-2-enenitrile is CCN(CC)c1ncc(C=CC#N)s1.
What is the InChIKey of 3-[2-(diethylamino)-1,3-thiazol-5-yl]prop-2-enenitrile?
The InChIKey is BYVJBFDNZSZFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S/c1-3-13(4-2)10-12-8-9(14-10)6-5-7-11/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 3-[2-(diethylamino)-1,3-thiazol-5-yl]prop-2-enenitrile?
3-[2-(diethylamino)-1,3-thiazol-5-yl]prop-2-enenitrile has a molecular weight of 207.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)-1,3-thiazol-5-yl]prop-2-enenitrile is sourced from PubChem (CID 76915991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).