1-methyl-3-phenylsulfanylurea

C8H10N2OS — CID 22299049

IUPAC1-methyl-3-phenylsulfanylurea
SMILESCNC(=O)NSc1ccccc1
InChIInChI=1S/C8H10N2OS/c1-9-8(11)10-12-7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,10,11)
InChIKeyHGHMMKLJPPTEOZ-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.62
Rot. Bonds2

About 1-methyl-3-phenylsulfanylurea

1-methyl-3-phenylsulfanylurea (PubChem CID 22299049) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 1-methyl-3-phenylsulfanylurea.

Molecular Properties

Compound Name1-methyl-3-phenylsulfanylurea
PubChem CID22299049
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name1-methyl-3-phenylsulfanylurea
SMILESCNC(=O)NSc1ccccc1
InChIInChI=1S/C8H10N2OS/c1-9-8(11)10-12-7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,10,11)
InChIKeyHGHMMKLJPPTEOZ-UHFFFAOYSA-N
XLogP1.62
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenylsulfanylurea?
The IUPAC name of 1-methyl-3-phenylsulfanylurea (CID 22299049) is 1-methyl-3-phenylsulfanylurea.
What is the SMILES notation for 1-methyl-3-phenylsulfanylurea?
The canonical SMILES for 1-methyl-3-phenylsulfanylurea is CNC(=O)NSc1ccccc1.
What is the InChIKey of 1-methyl-3-phenylsulfanylurea?
The InChIKey is HGHMMKLJPPTEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-9-8(11)10-12-7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,10,11).
What are the key properties of 1-methyl-3-phenylsulfanylurea?
1-methyl-3-phenylsulfanylurea has a molecular weight of 182.25 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenylsulfanylurea is sourced from PubChem (CID 22299049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).