1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea

C18H21N3O3S — CID 3327700

IUPAC1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea
SMILESCOc1ccc(C(C)=NNC(=S)Nc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C18H21N3O3S/c1-12(13-5-8-15(22-2)9-6-13)20-21-18(25)19-14-7-10-16(23-3)17(11-14)24-4/h5-11H,1-4H3,(H2,19,21,25)
InChIKeyHXJFOHYUVBYZIE-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.42
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea

1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea (PubChem CID 3327700) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea
PubChem CID3327700
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea
SMILESCOc1ccc(C(C)=NNC(=S)Nc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C18H21N3O3S/c1-12(13-5-8-15(22-2)9-6-13)20-21-18(25)19-14-7-10-16(23-3)17(11-14)24-4/h5-11H,1-4H3,(H2,19,21,25)
InChIKeyHXJFOHYUVBYZIE-UHFFFAOYSA-N
XLogP3.42
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.42
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-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
CID 6035476
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-(2-methoxyphenyl)ethylideneamino]thiourea
CID 9216367
1-(3-methoxyphenyl)-3-[(E)-1-(4-phenylphenyl)ethylideneamino]thiourea
CID 22829855
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea
CID 9216221
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea
CID 9216358
1-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-3-(2-methoxyphenyl)thiourea
CID 7933948
1-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)thiourea
CID 6132692
1-[1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-phenylurea
CID 3710651
1-[(E)-1-[4-[(4-methoxyphenyl)carbamothioylamino]phenyl]ethylideneamino]-3-(4-methylphenyl)urea
CID 177439250
[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 5355637
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
1-(3,4-dimethoxyphenyl)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]methanamine
CID 99945129

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea (CID 3327700) is 1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea is COc1ccc(C(C)=NNC(=S)Nc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea?
The InChIKey is HXJFOHYUVBYZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-12(13-5-8-15(22-2)9-6-13)20-21-18(25)19-14-7-10-16(23-3)17(11-14)24-4/h5-11H,1-4H3,(H2,19,21,25).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea?
1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea has a molecular weight of 359.45 g/mol, XLogP of 3.42, 6 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-[1-(4-methoxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 3327700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).