1-(3,4-dimethoxyphenyl)-3-[(3-methylthiophen-2-yl)methylideneamino]thiourea

C15H17N3O2S2 — CID 3448507

IUPAC1-(3,4-dimethoxyphenyl)-3-[(3-methylthiophen-2-yl)methylideneamino]thiourea
SMILESCOc1ccc(NC(=S)NN=Cc2sccc2C)cc1OC
InChIInChI=1S/C15H17N3O2S2/c1-10-6-7-22-14(10)9-16-18-15(21)17-11-4-5-12(19-2)13(8-11)20-3/h4-9H,1-3H3,(H2,17,18,21)
InChIKeyHFEVFYNNPANJCX-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.39
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-3-[(3-methylthiophen-2-yl)methylideneamino]thiourea

1-(3,4-dimethoxyphenyl)-3-[(3-methylthiophen-2-yl)methylideneamino]thiourea (PubChem CID 3448507) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(3-methylthiophen-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(3-methylthiophen-2-yl)methylideneamino]thiourea
PubChem CID3448507
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(3-methylthiophen-2-yl)methylideneamino]thiourea
SMILESCOc1ccc(NC(=S)NN=Cc2sccc2C)cc1OC
InChIInChI=1S/C15H17N3O2S2/c1-10-6-7-22-14(10)9-16-18-15(21)17-11-4-5-12(19-2)13(8-11)20-3/h4-9H,1-3H3,(H2,17,18,21)
InChIKeyHFEVFYNNPANJCX-UHFFFAOYSA-N
XLogP3.39
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.39
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-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 6297752
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea
CID 7965224
1-(3,4-dimethoxyphenyl)-3-(pyridin-4-ylmethylideneamino)thiourea
CID 5110693
1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 4592343
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]thiourea
CID 6079549
1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea
CID 3393672
1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 6288766
1-[(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 3676997
1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea
CID 4241730
1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135797160
[4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 9216189

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(3-methylthiophen-2-yl)methylideneamino]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(3-methylthiophen-2-yl)methylideneamino]thiourea (CID 3448507) is 1-(3,4-dimethoxyphenyl)-3-[(3-methylthiophen-2-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(3-methylthiophen-2-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(3-methylthiophen-2-yl)methylideneamino]thiourea is COc1ccc(NC(=S)NN=Cc2sccc2C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(3-methylthiophen-2-yl)methylideneamino]thiourea?
The InChIKey is HFEVFYNNPANJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-10-6-7-22-14(10)9-16-18-15(21)17-11-4-5-12(19-2)13(8-11)20-3/h4-9H,1-3H3,(H2,17,18,21).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(3-methylthiophen-2-yl)methylideneamino]thiourea?
1-(3,4-dimethoxyphenyl)-3-[(3-methylthiophen-2-yl)methylideneamino]thiourea has a molecular weight of 335.45 g/mol, XLogP of 3.39, 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-[(3-methylthiophen-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 3448507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).