N'-[(Z)-1-[5-(3-fluoro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-1-enyl]-N-methylideneethanimidamide

C15H15FN4S — CID 178173013

IUPACN'-[(Z)-1-[5-(3-fluoro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-1-enyl]-N-methylideneethanimidamide
SMILESC=N/C(C)=N/C(=C\C)c1nnc(-c2cc(C)cc(F)c2)s1
InChIInChI=1S/C15H15FN4S/c1-5-13(18-10(3)17-4)15-20-19-14(21-15)11-6-9(2)7-12(16)8-11/h5-8H,4H2,1-3H3/b13-5-,18-10+
InChIKeyIRYHUZZRPVPJJL-MSYYOQCGSA-N
MW302.38 g/mol
LogP4.13
Rot. Bonds3

About N'-[(Z)-1-[5-(3-fluoro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-1-enyl]-N-methylideneethanimidamide

N'-[(Z)-1-[5-(3-fluoro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-1-enyl]-N-methylideneethanimidamide (PubChem CID 178173013) has the molecular formula C15H15FN4S and a molecular weight of 302.38 g/mol. Its IUPAC name is N'-[(Z)-1-[5-(3-fluoro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-1-enyl]-N-methylideneethanimidamide.

Molecular Properties

Compound NameN'-[(Z)-1-[5-(3-fluoro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-1-enyl]-N-methylideneethanimidamide
PubChem CID178173013
Molecular FormulaC15H15FN4S
Molecular Weight302.38 g/mol
Exact Mass302.10
IUPAC NameN'-[(Z)-1-[5-(3-fluoro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-1-enyl]-N-methylideneethanimidamide
SMILESC=N/C(C)=N/C(=C\C)c1nnc(-c2cc(C)cc(F)c2)s1
InChIInChI=1S/C15H15FN4S/c1-5-13(18-10(3)17-4)15-20-19-14(21-15)11-6-9(2)7-12(16)8-11/h5-8H,4H2,1-3H3/b13-5-,18-10+
InChIKeyIRYHUZZRPVPJJL-MSYYOQCGSA-N
XLogP4.13
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-1-[5-(3-fluoro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-1-enyl]-N-methylideneethanimidamide?
The IUPAC name of N'-[(Z)-1-[5-(3-fluoro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-1-enyl]-N-methylideneethanimidamide (CID 178173013) is N'-[(Z)-1-[5-(3-fluoro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-1-enyl]-N-methylideneethanimidamide.
What is the SMILES notation for N'-[(Z)-1-[5-(3-fluoro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-1-enyl]-N-methylideneethanimidamide?
The canonical SMILES for N'-[(Z)-1-[5-(3-fluoro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-1-enyl]-N-methylideneethanimidamide is C=N/C(C)=N/C(=C\C)c1nnc(-c2cc(C)cc(F)c2)s1.
What is the InChIKey of N'-[(Z)-1-[5-(3-fluoro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-1-enyl]-N-methylideneethanimidamide?
The InChIKey is IRYHUZZRPVPJJL-MSYYOQCGSA-N. The full InChI is InChI=1S/C15H15FN4S/c1-5-13(18-10(3)17-4)15-20-19-14(21-15)11-6-9(2)7-12(16)8-11/h5-8H,4H2,1-3H3/b13-5-,18-10+.
What are the key properties of N'-[(Z)-1-[5-(3-fluoro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-1-enyl]-N-methylideneethanimidamide?
N'-[(Z)-1-[5-(3-fluoro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-1-enyl]-N-methylideneethanimidamide has a molecular weight of 302.38 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-[5-(3-fluoro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]prop-1-enyl]-N-methylideneethanimidamide is sourced from PubChem (CID 178173013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).