N-prop-2-enyl-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-amine

C9H7F3N4S3 — CID 133382783

IUPACN-prop-2-enyl-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(Sc2nc(C(F)(F)F)cs2)s1
InChIInChI=1S/C9H7F3N4S3/c1-2-3-13-6-15-16-8(18-6)19-7-14-5(4-17-7)9(10,11)12/h2,4H,1,3H2,(H,13,15)
InChIKeyNBEZKLVATNPEEK-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.76
Rot. Bonds5

About N-prop-2-enyl-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-amine

N-prop-2-enyl-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 133382783) has the molecular formula C9H7F3N4S3 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-prop-2-enyl-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-prop-2-enyl-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID133382783
Molecular FormulaC9H7F3N4S3
Molecular Weight324.38 g/mol
Exact Mass323.98
IUPAC NameN-prop-2-enyl-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(Sc2nc(C(F)(F)F)cs2)s1
InChIInChI=1S/C9H7F3N4S3/c1-2-3-13-6-15-16-8(18-6)19-7-14-5(4-17-7)9(10,11)12/h2,4H,1,3H2,(H,13,15)
InChIKeyNBEZKLVATNPEEK-UHFFFAOYSA-N
XLogP3.76
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-prop-2-enyl-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-amine (CID 133382783) is N-prop-2-enyl-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-prop-2-enyl-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-prop-2-enyl-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-amine is C=CCNc1nnc(Sc2nc(C(F)(F)F)cs2)s1.
What is the InChIKey of N-prop-2-enyl-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is NBEZKLVATNPEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4S3/c1-2-3-13-6-15-16-8(18-6)19-7-14-5(4-17-7)9(10,11)12/h2,4H,1,3H2,(H,13,15).
What are the key properties of N-prop-2-enyl-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-amine?
N-prop-2-enyl-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 324.38 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-5-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133382783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).