1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea

C15H16N4O2S — CID 5110693

IUPAC1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea
SMILESCOc1ccc(NC(=S)NN=Cc2ccncc2)cc1OC
InChIInChI=1S/C15H16N4O2S/c1-20-13-4-3-12(9-14(13)21-2)18-15(22)19-17-10-11-5-7-16-8-6-11/h3-10H,1-2H3,(H2,18,19,22)
InChIKeySQMLZELIKLRUNM-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.42
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea

1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea (PubChem CID 5110693) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea
PubChem CID5110693
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea
SMILESCOc1ccc(NC(=S)NN=Cc2ccncc2)cc1OC
InChIInChI=1S/C15H16N4O2S/c1-20-13-4-3-12(9-14(13)21-2)18-15(22)19-17-10-11-5-7-16-8-6-11/h3-10H,1-2H3,(H2,18,19,22)
InChIKeySQMLZELIKLRUNM-UHFFFAOYSA-N
XLogP2.42
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 4592343
1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea
CID 3393672
1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 6255067
1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea
CID 4241730
[4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 9216189
1-(3,4-dimethoxyphenyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 6297752
1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 9038124
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]thiourea
CID 6079549
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea
CID 7965224
1-(3,4-dimethoxyphenyl)-3-[(3-methylthiophen-2-yl)methylideneamino]thiourea
CID 3448507
1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 6288766

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea (CID 5110693) is 1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea is COc1ccc(NC(=S)NN=Cc2ccncc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea?
The InChIKey is SQMLZELIKLRUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-20-13-4-3-12(9-14(13)21-2)18-15(22)19-17-10-11-5-7-16-8-6-11/h3-10H,1-2H3,(H2,18,19,22).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea?
1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea has a molecular weight of 316.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea is sourced from PubChem (CID 5110693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).