1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea

C18H21N3O2S — CID 3393672

IUPAC1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea
SMILESCCc1ccc(C=NNC(=S)Nc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C18H21N3O2S/c1-4-13-5-7-14(8-6-13)12-19-21-18(24)20-15-9-10-16(22-2)17(11-15)23-3/h5-12H,4H2,1-3H3,(H2,20,21,24)
InChIKeyBXELMPAGOGCFAL-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.59
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea

1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea (PubChem CID 3393672) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea
PubChem CID3393672
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea
SMILESCCc1ccc(C=NNC(=S)Nc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C18H21N3O2S/c1-4-13-5-7-14(8-6-13)12-19-21-18(24)20-15-9-10-16(22-2)17(11-15)23-3/h5-12H,4H2,1-3H3,(H2,20,21,24)
InChIKeyBXELMPAGOGCFAL-UHFFFAOYSA-N
XLogP3.59
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(pyridin-4-ylmethylideneamino)thiourea
CID 5110693
1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 6255067
1-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 9038124
1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea
CID 4241730
1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea
CID 7264044
[4-[(Z)-[(3,4-dimethoxyphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 9216189
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]thiourea
CID 6079549
1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 6288766
1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea
CID 7575221

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea (CID 3393672) is 1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea is CCc1ccc(C=NNC(=S)Nc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea?
The InChIKey is BXELMPAGOGCFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-4-13-5-7-14(8-6-13)12-19-21-18(24)20-15-9-10-16(22-2)17(11-15)23-3/h5-12H,4H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea?
1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea has a molecular weight of 343.45 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[(4-ethylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 3393672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).