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

C18H21N3O2S — CID 2396035

IUPAC1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
SMILESCOc1ccc(C=NNC(=S)NCCc2ccccc2)cc1OC
InChIInChI=1S/C18H21N3O2S/c1-22-16-9-8-15(12-17(16)23-2)13-20-21-18(24)19-11-10-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H2,19,21,24)
InChIKeyCCRSRMOTBUMBEA-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.74
Rot. Bonds7

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

1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea (PubChem CID 2396035) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
PubChem CID2396035
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
SMILESCOc1ccc(C=NNC(=S)NCCc2ccccc2)cc1OC
InChIInChI=1S/C18H21N3O2S/c1-22-16-9-8-15(12-17(16)23-2)13-20-21-18(24)19-11-10-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H2,19,21,24)
InChIKeyCCRSRMOTBUMBEA-UHFFFAOYSA-N
XLogP2.74
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea (CID 2396035) is 1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea is COc1ccc(C=NNC(=S)NCCc2ccccc2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The InChIKey is CCRSRMOTBUMBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-22-16-9-8-15(12-17(16)23-2)13-20-21-18(24)19-11-10-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H2,19,21,24).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea has a molecular weight of 343.45 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 2396035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).