1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea

C17H20N2O2S — CID 100747920

IUPAC1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea
SMILESCCOc1cc(CNC(=S)Nc2ccccc2)ccc1OC
InChIInChI=1S/C17H20N2O2S/c1-3-21-16-11-13(9-10-15(16)20-2)12-18-17(22)19-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H2,18,19,22)
InChIKeyJWHRJHQHVIZMGB-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.58
Rot. Bonds6

About 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea

1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea (PubChem CID 100747920) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea
PubChem CID100747920
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea
SMILESCCOc1cc(CNC(=S)Nc2ccccc2)ccc1OC
InChIInChI=1S/C17H20N2O2S/c1-3-21-16-11-13(9-10-15(16)20-2)12-18-17(22)19-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H2,18,19,22)
InChIKeyJWHRJHQHVIZMGB-UHFFFAOYSA-N
XLogP3.58
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100747955
4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100748271
1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea
CID 100748089
1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea
CID 100667233
1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 8669526
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3659335
1-[(3,4-diethoxyphenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea
CID 100667911
1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100667421
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100748204
1-(4-ethoxyphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea
CID 100668153
1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea
CID 100667469
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea (CID 100747920) is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea is CCOc1cc(CNC(=S)Nc2ccccc2)ccc1OC.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea?
The InChIKey is JWHRJHQHVIZMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-3-21-16-11-13(9-10-15(16)20-2)12-18-17(22)19-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea?
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea has a molecular weight of 316.43 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea is sourced from PubChem (CID 100747920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).