1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea

C18H21N3O2S — CID 9216358

IUPAC1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea
SMILESCC/C(=N/NC(=S)Nc1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C18H21N3O2S/c1-4-15(13-8-6-5-7-9-13)20-21-18(24)19-14-10-11-16(22-2)17(12-14)23-3/h5-12H,4H2,1-3H3,(H2,19,21,24)/b20-15-
InChIKeyXXSOOSUTHQMYCV-HKWRFOASSA-N
MW343.45 g/mol
LogP3.80
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea

1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea (PubChem CID 9216358) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea
PubChem CID9216358
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea
SMILESCC/C(=N/NC(=S)Nc1ccc(OC)c(OC)c1)c1ccccc1
InChIInChI=1S/C18H21N3O2S/c1-4-15(13-8-6-5-7-9-13)20-21-18(24)19-14-10-11-16(22-2)17(12-14)23-3/h5-12H,4H2,1-3H3,(H2,19,21,24)/b20-15-
InChIKeyXXSOOSUTHQMYCV-HKWRFOASSA-N
XLogP3.80
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 ≤ 53.80
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-[(E)-1-(2-hydroxy-5-methylphenyl)propylideneamino]thiourea
CID 135846458
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-(2-methoxyphenyl)ethylideneamino]thiourea
CID 9216367
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
CID 6035476
1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea
CID 3327700
1-[1-(3,4-dimethoxyphenyl)propylideneamino]-3-propan-2-ylthiourea
CID 5024066
[1-(3,4-dimethoxyphenyl)propylideneamino]thiourea
CID 915555
N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]benzamide
CID 40604063
1-butyl-3-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]thiourea
CID 18226943
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
1-(3,4-dimethoxyphenyl)-3-[(Z)-(2,5-dimethylphenyl)methylideneamino]thiourea
CID 7965224
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
1-(3,4-dimethoxyphenyl)-3-(2-ethoxyphenyl)thiourea
CID 971987

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea (CID 9216358) is 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea is CC/C(=N/NC(=S)Nc1ccc(OC)c(OC)c1)c1ccccc1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea?
The InChIKey is XXSOOSUTHQMYCV-HKWRFOASSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-4-15(13-8-6-5-7-9-13)20-21-18(24)19-14-10-11-16(22-2)17(12-14)23-3/h5-12H,4H2,1-3H3,(H2,19,21,24)/b20-15-.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea?
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea has a molecular weight of 343.45 g/mol, XLogP of 3.80, 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-[(Z)-1-phenylpropylideneamino]thiourea is sourced from PubChem (CID 9216358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).