1-[(4-methoxyphenyl)methyl]-3-methylthiourea

C10H14N2OS — CID 799727

IUPAC1-[(4-methoxyphenyl)methyl]-3-methylthiourea
SMILESCNC(=S)NCc1ccc(OC)cc1
InChIInChI=1S/C10H14N2OS/c1-11-10(14)12-7-8-3-5-9(13-2)6-4-8/h3-6H,7H2,1-2H3,(H2,11,12,14)
InChIKeyMFIWYGIESBZLCX-UHFFFAOYSA-N
MW210.30 g/mol
LogP1.29
Rot. Bonds3

About 1-[(4-methoxyphenyl)methyl]-3-methylthiourea

1-[(4-methoxyphenyl)methyl]-3-methylthiourea (PubChem CID 799727) has the molecular formula C10H14N2OS and a molecular weight of 210.30 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-methylthiourea
PubChem CID799727
Molecular FormulaC10H14N2OS
Molecular Weight210.30 g/mol
Exact Mass210.08
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-methylthiourea
SMILESCNC(=S)NCc1ccc(OC)cc1
InChIInChI=1S/C10H14N2OS/c1-11-10(14)12-7-8-3-5-9(13-2)6-4-8/h3-6H,7H2,1-2H3,(H2,11,12,14)
InChIKeyMFIWYGIESBZLCX-UHFFFAOYSA-N
XLogP1.29
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-methylthiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-methylthiourea (CID 799727) is 1-[(4-methoxyphenyl)methyl]-3-methylthiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-methylthiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-methylthiourea is CNC(=S)NCc1ccc(OC)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-methylthiourea?
The InChIKey is MFIWYGIESBZLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS/c1-11-10(14)12-7-8-3-5-9(13-2)6-4-8/h3-6H,7H2,1-2H3,(H2,11,12,14).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-methylthiourea?
1-[(4-methoxyphenyl)methyl]-3-methylthiourea has a molecular weight of 210.30 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-methylthiourea is sourced from PubChem (CID 799727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).