(3-benzyl-4-methyl-1,3-thiazol-2-ylidene)cyanamide

C12H11N3S — CID 14442040

IUPAC(3-benzyl-4-methyl-1,3-thiazol-2-ylidene)cyanamide
SMILESCc1cs/c(=N\C#N)n1Cc1ccccc1
InChIInChI=1S/C12H11N3S/c1-10-8-16-12(14-9-13)15(10)7-11-5-3-2-4-6-11/h2-6,8H,7H2,1H3/b14-12-
InChIKeyPUUIWVZBWBVIPF-OWBHPGMISA-N
MW229.31 g/mol
LogP2.29
Rot. Bonds2

About (3-benzyl-4-methyl-1,3-thiazol-2-ylidene)cyanamide

(3-benzyl-4-methyl-1,3-thiazol-2-ylidene)cyanamide (PubChem CID 14442040) has the molecular formula C12H11N3S and a molecular weight of 229.31 g/mol. Its IUPAC name is (3-benzyl-4-methyl-1,3-thiazol-2-ylidene)cyanamide.

Molecular Properties

Compound Name(3-benzyl-4-methyl-1,3-thiazol-2-ylidene)cyanamide
PubChem CID14442040
Molecular FormulaC12H11N3S
Molecular Weight229.31 g/mol
Exact Mass229.07
IUPAC Name(3-benzyl-4-methyl-1,3-thiazol-2-ylidene)cyanamide
SMILESCc1cs/c(=N\C#N)n1Cc1ccccc1
InChIInChI=1S/C12H11N3S/c1-10-8-16-12(14-9-13)15(10)7-11-5-3-2-4-6-11/h2-6,8H,7H2,1H3/b14-12-
InChIKeyPUUIWVZBWBVIPF-OWBHPGMISA-N
XLogP2.29
TPSA41.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-4-methyl-1,3-thiazol-2-ylidene)cyanamide?
The IUPAC name of (3-benzyl-4-methyl-1,3-thiazol-2-ylidene)cyanamide (CID 14442040) is (3-benzyl-4-methyl-1,3-thiazol-2-ylidene)cyanamide.
What is the SMILES notation for (3-benzyl-4-methyl-1,3-thiazol-2-ylidene)cyanamide?
The canonical SMILES for (3-benzyl-4-methyl-1,3-thiazol-2-ylidene)cyanamide is Cc1cs/c(=N\C#N)n1Cc1ccccc1.
What is the InChIKey of (3-benzyl-4-methyl-1,3-thiazol-2-ylidene)cyanamide?
The InChIKey is PUUIWVZBWBVIPF-OWBHPGMISA-N. The full InChI is InChI=1S/C12H11N3S/c1-10-8-16-12(14-9-13)15(10)7-11-5-3-2-4-6-11/h2-6,8H,7H2,1H3/b14-12-.
What are the key properties of (3-benzyl-4-methyl-1,3-thiazol-2-ylidene)cyanamide?
(3-benzyl-4-methyl-1,3-thiazol-2-ylidene)cyanamide has a molecular weight of 229.31 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4-methyl-1,3-thiazol-2-ylidene)cyanamide is sourced from PubChem (CID 14442040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).