3-(furan-2-ylmethyl)-4-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine

C12H15N3OS — CID 1227187

IUPAC3-(furan-2-ylmethyl)-4-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine
SMILESCC(C)=NN=c1scc(C)n1Cc1ccco1
InChIInChI=1S/C12H15N3OS/c1-9(2)13-14-12-15(10(3)8-17-12)7-11-5-4-6-16-11/h4-6,8H,7H2,1-3H3
InChIKeyCDAGAIMVHSAVDV-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.80
Rot. Bonds3

About 3-(furan-2-ylmethyl)-4-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine

3-(furan-2-ylmethyl)-4-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine (PubChem CID 1227187) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-4-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-4-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine
PubChem CID1227187
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name3-(furan-2-ylmethyl)-4-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine
SMILESCC(C)=NN=c1scc(C)n1Cc1ccco1
InChIInChI=1S/C12H15N3OS/c1-9(2)13-14-12-15(10(3)8-17-12)7-11-5-4-6-16-11/h4-6,8H,7H2,1-3H3
InChIKeyCDAGAIMVHSAVDV-UHFFFAOYSA-N
XLogP2.80
TPSA42.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(furan-2-ylmethyl)-4-methyl-N-[(Z)-1-thiophen-2-ylethylideneamino]-1,3-thiazol-2-imine
CID 6347384
4-[(Z)-[(Z)-[3-(furan-2-ylmethyl)-4-methyl-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]phenol
CID 136757593
N-(4-chlorophenyl)-3-(furan-2-ylmethyl)-4-methyl-1,3-thiazol-2-imine
CID 23913461
N-(3,4-dichlorophenyl)-3-(furan-2-ylmethyl)-4-methyl-1,3-thiazol-2-imine
CID 23876718
3-(furan-2-ylmethyl)-N-phenyl-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23883340
N-(4-fluorophenyl)-3-(furan-2-ylmethyl)-4-(4-methylphenyl)-1,3-thiazol-2-imine
CID 23856464
1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7129212
3-(furan-2-ylmethyl)-4-methyl-1H-imidazole-2-thione
CID 81339214
4-(4-fluorophenyl)-3-(furan-2-ylmethyl)-N-phenyl-1,3-thiazol-2-imine
CID 1283764
N-(4-acetamidophenyl)-1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxamide
CID 30683396
N-(3,5-dimethylphenyl)-3-(furan-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23737132
dimethyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3,4-dicarboxylate
CID 758247

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-4-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine?
The IUPAC name of 3-(furan-2-ylmethyl)-4-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine (CID 1227187) is 3-(furan-2-ylmethyl)-4-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(furan-2-ylmethyl)-4-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine?
The canonical SMILES for 3-(furan-2-ylmethyl)-4-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine is CC(C)=NN=c1scc(C)n1Cc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethyl)-4-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine?
The InChIKey is CDAGAIMVHSAVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-9(2)13-14-12-15(10(3)8-17-12)7-11-5-4-6-16-11/h4-6,8H,7H2,1-3H3.
What are the key properties of 3-(furan-2-ylmethyl)-4-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine?
3-(furan-2-ylmethyl)-4-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine has a molecular weight of 249.34 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-4-methyl-N-(propan-2-ylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 1227187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).