(1Z)-1-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-3-cyclopentylpropan-2-one

C15H24N2OS — CID 69323970

IUPAC(1Z)-1-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-3-cyclopentylpropan-2-one
SMILESCCCCN1N=C(C)S/C1=C\C(=O)CC1CCCC1
InChIInChI=1S/C15H24N2OS/c1-3-4-9-17-15(19-12(2)16-17)11-14(18)10-13-7-5-6-8-13/h11,13H,3-10H2,1-2H3/b15-11-
InChIKeyMLHGTWKLGLHPNO-PTNGSMBKSA-N
MW280.44 g/mol
LogP4.16
Rot. Bonds6

About (1Z)-1-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-3-cyclopentylpropan-2-one

(1Z)-1-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-3-cyclopentylpropan-2-one (PubChem CID 69323970) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is (1Z)-1-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-3-cyclopentylpropan-2-one.

Molecular Properties

Compound Name(1Z)-1-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-3-cyclopentylpropan-2-one
PubChem CID69323970
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name(1Z)-1-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-3-cyclopentylpropan-2-one
SMILESCCCCN1N=C(C)S/C1=C\C(=O)CC1CCCC1
InChIInChI=1S/C15H24N2OS/c1-3-4-9-17-15(19-12(2)16-17)11-14(18)10-13-7-5-6-8-13/h11,13H,3-10H2,1-2H3/b15-11-
InChIKeyMLHGTWKLGLHPNO-PTNGSMBKSA-N
XLogP4.16
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-3-cyclopentylpropan-2-one?
The IUPAC name of (1Z)-1-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-3-cyclopentylpropan-2-one (CID 69323970) is (1Z)-1-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-3-cyclopentylpropan-2-one.
What is the SMILES notation for (1Z)-1-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-3-cyclopentylpropan-2-one?
The canonical SMILES for (1Z)-1-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-3-cyclopentylpropan-2-one is CCCCN1N=C(C)S/C1=C\C(=O)CC1CCCC1.
What is the InChIKey of (1Z)-1-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-3-cyclopentylpropan-2-one?
The InChIKey is MLHGTWKLGLHPNO-PTNGSMBKSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-3-4-9-17-15(19-12(2)16-17)11-14(18)10-13-7-5-6-8-13/h11,13H,3-10H2,1-2H3/b15-11-.
What are the key properties of (1Z)-1-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-3-cyclopentylpropan-2-one?
(1Z)-1-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-3-cyclopentylpropan-2-one has a molecular weight of 280.44 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-3-cyclopentylpropan-2-one is sourced from PubChem (CID 69323970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).