1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea

C19H23N3O3S — CID 6902328

IUPAC1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(OC)c(OC)cc1/C=N/NC(=S)Nc1cccc(C)c1C
InChIInChI=1S/C19H23N3O3S/c1-12-7-6-8-15(13(12)2)21-19(26)22-20-11-14-9-17(24-4)18(25-5)10-16(14)23-3/h6-11H,1-5H3,(H2,21,22,26)/b20-11+
InChIKeyDGGZDHZMAZRRFN-RGVLZGJSSA-N
MW373.48 g/mol
LogP3.65
Rot. Bonds6

About 1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea

1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea (PubChem CID 6902328) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
PubChem CID6902328
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(OC)c(OC)cc1/C=N/NC(=S)Nc1cccc(C)c1C
InChIInChI=1S/C19H23N3O3S/c1-12-7-6-8-15(13(12)2)21-19(26)22-20-11-14-9-17(24-4)18(25-5)10-16(14)23-3/h6-11H,1-5H3,(H2,21,22,26)/b20-11+
InChIKeyDGGZDHZMAZRRFN-RGVLZGJSSA-N
XLogP3.65
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.65
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-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6906457
1-[(2-bromophenyl)methylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 5038746
1-(2,3-dimethylphenyl)-3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
CID 2382768
1-(2-methoxyphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 2404947
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6046280
1-(2,3-dimethylphenyl)-3-[(E)-(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]urea
CID 126027428
1-(2-methoxy-6-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 123792711
1-(2-methoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 57398965
[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7575205
1-(2-chlorophenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 75596656
1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135745561
1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 135745573

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea (CID 6902328) is 1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea is COc1cc(OC)c(OC)cc1/C=N/NC(=S)Nc1cccc(C)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is DGGZDHZMAZRRFN-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-12-7-6-8-15(13(12)2)21-19(26)22-20-11-14-9-17(24-4)18(25-5)10-16(14)23-3/h6-11H,1-5H3,(H2,21,22,26)/b20-11+.
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea?
1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 373.48 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6902328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).