[3-[(4-methylphenyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide

C12H13N3S — CID 14306206

IUPAC[3-[(4-methylphenyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide
SMILESCc1ccc(CN2CCS/C2=N\C#N)cc1
InChIInChI=1S/C12H13N3S/c1-10-2-4-11(5-3-10)8-15-6-7-16-12(15)14-9-13/h2-5H,6-8H2,1H3/b14-12-
InChIKeyIUSGDUSOWIGNFB-OWBHPGMISA-N
MW231.32 g/mol
LogP2.38
Rot. Bonds2

About [3-[(4-methylphenyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide

[3-[(4-methylphenyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide (PubChem CID 14306206) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is [3-[(4-methylphenyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide.

Molecular Properties

Compound Name[3-[(4-methylphenyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide
PubChem CID14306206
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name[3-[(4-methylphenyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide
SMILESCc1ccc(CN2CCS/C2=N\C#N)cc1
InChIInChI=1S/C12H13N3S/c1-10-2-4-11(5-3-10)8-15-6-7-16-12(15)14-9-13/h2-5H,6-8H2,1H3/b14-12-
InChIKeyIUSGDUSOWIGNFB-OWBHPGMISA-N
XLogP2.38
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-methylphenyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide?
The IUPAC name of [3-[(4-methylphenyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide (CID 14306206) is [3-[(4-methylphenyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide.
What is the SMILES notation for [3-[(4-methylphenyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide?
The canonical SMILES for [3-[(4-methylphenyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide is Cc1ccc(CN2CCS/C2=N\C#N)cc1.
What is the InChIKey of [3-[(4-methylphenyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide?
The InChIKey is IUSGDUSOWIGNFB-OWBHPGMISA-N. The full InChI is InChI=1S/C12H13N3S/c1-10-2-4-11(5-3-10)8-15-6-7-16-12(15)14-9-13/h2-5H,6-8H2,1H3/b14-12-.
What are the key properties of [3-[(4-methylphenyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide?
[3-[(4-methylphenyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide has a molecular weight of 231.32 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methylphenyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide is sourced from PubChem (CID 14306206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).