2-[amino(propyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile

C8H9F3N4S — CID 139660222

IUPAC2-[amino(propyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
SMILESCCCN(N)c1nc(C(F)(F)F)c(C#N)s1
InChIInChI=1S/C8H9F3N4S/c1-2-3-15(13)7-14-6(8(9,10)11)5(4-12)16-7/h2-3,13H2,1H3
InChIKeyWUYRJIVEZVGBSY-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.12
Rot. Bonds3

About 2-[amino(propyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile

2-[amino(propyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile (PubChem CID 139660222) has the molecular formula C8H9F3N4S and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-[amino(propyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[amino(propyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
PubChem CID139660222
Molecular FormulaC8H9F3N4S
Molecular Weight250.25 g/mol
Exact Mass250.05
IUPAC Name2-[amino(propyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile
SMILESCCCN(N)c1nc(C(F)(F)F)c(C#N)s1
InChIInChI=1S/C8H9F3N4S/c1-2-3-15(13)7-14-6(8(9,10)11)5(4-12)16-7/h2-3,13H2,1H3
InChIKeyWUYRJIVEZVGBSY-UHFFFAOYSA-N
XLogP2.12
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(propyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[amino(propyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile (CID 139660222) is 2-[amino(propyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[amino(propyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[amino(propyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile is CCCN(N)c1nc(C(F)(F)F)c(C#N)s1.
What is the InChIKey of 2-[amino(propyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is WUYRJIVEZVGBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4S/c1-2-3-15(13)7-14-6(8(9,10)11)5(4-12)16-7/h2-3,13H2,1H3.
What are the key properties of 2-[amino(propyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile?
2-[amino(propyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 250.25 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(propyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 139660222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).