1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea

C16H18N2O2S2 — CID 19648706

IUPAC1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)Nc2ccccc2SC)c1
InChIInChI=1S/C16H18N2O2S2/c1-19-11-8-9-14(20-2)13(10-11)18-16(21)17-12-6-4-5-7-15(12)22-3/h4-10H,1-3H3,(H2,17,18,21)
InChIKeyZBJXEODFMUZXFN-UHFFFAOYSA-N
MW334.47 g/mol
LogP4.23
Rot. Bonds5

About 1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea

1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea (PubChem CID 19648706) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
PubChem CID19648706
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Name1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)Nc2ccccc2SC)c1
InChIInChI=1S/C16H18N2O2S2/c1-19-11-8-9-14(20-2)13(10-11)18-16(21)17-12-6-4-5-7-15(12)22-3/h4-10H,1-3H3,(H2,17,18,21)
InChIKeyZBJXEODFMUZXFN-UHFFFAOYSA-N
XLogP4.23
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
CID 17284844
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
2-[[2-(2,5-dimethoxyanilino)-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 8010854
N-(2,5-dimethoxyphenyl)-2-methylsulfanylbenzamide
CID 966884
1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea
CID 19655598
1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 53489315
1-(5-chloro-2-methoxyphenyl)-3-(2-phenylsulfanylphenyl)thiourea
CID 19677668
methyl N-[(2,5-dimethoxyphenyl)carbamothioylamino]carbamate
CID 970721
4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644924
1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 972689
1-(2-methylsulfanylphenyl)-3-phenylthiourea
CID 17281496
1-(cyclopropylmethyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 3840161

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea (CID 19648706) is 1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea is COc1ccc(OC)c(NC(=S)Nc2ccccc2SC)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea?
The InChIKey is ZBJXEODFMUZXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S2/c1-19-11-8-9-14(20-2)13(10-11)18-16(21)17-12-6-4-5-7-15(12)22-3/h4-10H,1-3H3,(H2,17,18,21).
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea?
1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea has a molecular weight of 334.47 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 19648706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).