(4-methoxyphenyl)methylthiourea

C9H12N2OS — CID 766954

IUPAC(4-methoxyphenyl)methylthiourea
SMILESCOc1ccc(CNC(N)=S)cc1
InChIInChI=1S/C9H12N2OS/c1-12-8-4-2-7(3-5-8)6-11-9(10)13/h2-5H,6H2,1H3,(H3,10,11,13)
InChIKeyKCPZCBGTVXMSPQ-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.03
Rot. Bonds3

About (4-methoxyphenyl)methylthiourea

(4-methoxyphenyl)methylthiourea (PubChem CID 766954) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is (4-methoxyphenyl)methylthiourea.

Molecular Properties

Compound Name(4-methoxyphenyl)methylthiourea
PubChem CID766954
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC Name(4-methoxyphenyl)methylthiourea
SMILESCOc1ccc(CNC(N)=S)cc1
InChIInChI=1S/C9H12N2OS/c1-12-8-4-2-7(3-5-8)6-11-9(10)13/h2-5H,6H2,1H3,(H3,10,11,13)
InChIKeyKCPZCBGTVXMSPQ-UHFFFAOYSA-N
XLogP1.03
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.03
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 (4-methoxyphenyl)methylthiourea?
The IUPAC name of (4-methoxyphenyl)methylthiourea (CID 766954) is (4-methoxyphenyl)methylthiourea.
What is the SMILES notation for (4-methoxyphenyl)methylthiourea?
The canonical SMILES for (4-methoxyphenyl)methylthiourea is COc1ccc(CNC(N)=S)cc1.
What is the InChIKey of (4-methoxyphenyl)methylthiourea?
The InChIKey is KCPZCBGTVXMSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-12-8-4-2-7(3-5-8)6-11-9(10)13/h2-5H,6H2,1H3,(H3,10,11,13).
What are the key properties of (4-methoxyphenyl)methylthiourea?
(4-methoxyphenyl)methylthiourea has a molecular weight of 196.28 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methylthiourea is sourced from PubChem (CID 766954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).