2-N-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine

C12H13IN4O2S — CID 168625814

IUPAC2-N-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCOc1cc(C=NNc2nc(N)cs2)cc(I)c1OC
InChIInChI=1S/C12H13IN4O2S/c1-18-9-4-7(3-8(13)11(9)19-2)5-15-17-12-16-10(14)6-20-12/h3-6H,14H2,1-2H3,(H,16,17)
InChIKeyUNXKTHCRPFVARV-UHFFFAOYSA-N
MW404.23 g/mol
LogP2.79
Rot. Bonds5

About 2-N-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168625814) has the molecular formula C12H13IN4O2S and a molecular weight of 404.23 g/mol. Its IUPAC name is 2-N-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168625814
Molecular FormulaC12H13IN4O2S
Molecular Weight404.23 g/mol
Exact Mass403.98
IUPAC Name2-N-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCOc1cc(C=NNc2nc(N)cs2)cc(I)c1OC
InChIInChI=1S/C12H13IN4O2S/c1-18-9-4-7(3-8(13)11(9)19-2)5-15-17-12-16-10(14)6-20-12/h3-6H,14H2,1-2H3,(H,16,17)
InChIKeyUNXKTHCRPFVARV-UHFFFAOYSA-N
XLogP2.79
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.23
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627564
2-N-[(4-iodo-3-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628362
2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627026
5-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 168625822
2-N-[(4-fluoro-3,5-dimethylphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627080
[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate
CID 168627500
N-[(3-fluoro-4,5-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618979
4-thiophen-2-yl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110534082
ethyl 2-[2-[2-[[3-iodo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624693
2-N-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625792
2-N-[(3-fluoro-4-methoxy-5-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627932
2-N-[(2,4-difluoro-6-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627415

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine (CID 168625814) is 2-N-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine is COc1cc(C=NNc2nc(N)cs2)cc(I)c1OC.
What is the InChIKey of 2-N-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is UNXKTHCRPFVARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4O2S/c1-18-9-4-7(3-8(13)11(9)19-2)5-15-17-12-16-10(14)6-20-12/h3-6H,14H2,1-2H3,(H,16,17).
What are the key properties of 2-N-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 404.23 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168625814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).