2H-thiazin-3-ylurea

C5H7N3OS — CID 175489181

IUPAC2H-thiazin-3-ylurea
SMILESNC(=O)NC1=CC=CSN1
InChIInChI=1S/C5H7N3OS/c6-5(9)7-4-2-1-3-10-8-4/h1-3,8H,(H3,6,7,9)
InChIKeyJFXOLVWEGUBTIU-UHFFFAOYSA-N
MW157.20 g/mol
LogP0.26
Rot. Bonds1

About 2H-thiazin-3-ylurea

2H-thiazin-3-ylurea (PubChem CID 175489181) has the molecular formula C5H7N3OS and a molecular weight of 157.20 g/mol. Its IUPAC name is 2H-thiazin-3-ylurea.

Molecular Properties

Compound Name2H-thiazin-3-ylurea
PubChem CID175489181
Molecular FormulaC5H7N3OS
Molecular Weight157.20 g/mol
Exact Mass157.03
IUPAC Name2H-thiazin-3-ylurea
SMILESNC(=O)NC1=CC=CSN1
InChIInChI=1S/C5H7N3OS/c6-5(9)7-4-2-1-3-10-8-4/h1-3,8H,(H3,6,7,9)
InChIKeyJFXOLVWEGUBTIU-UHFFFAOYSA-N
XLogP0.26
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.20
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2H-thiazin-3-ylurea?
The IUPAC name of 2H-thiazin-3-ylurea (CID 175489181) is 2H-thiazin-3-ylurea.
What is the SMILES notation for 2H-thiazin-3-ylurea?
The canonical SMILES for 2H-thiazin-3-ylurea is NC(=O)NC1=CC=CSN1.
What is the InChIKey of 2H-thiazin-3-ylurea?
The InChIKey is JFXOLVWEGUBTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3OS/c6-5(9)7-4-2-1-3-10-8-4/h1-3,8H,(H3,6,7,9).
What are the key properties of 2H-thiazin-3-ylurea?
2H-thiazin-3-ylurea has a molecular weight of 157.20 g/mol, XLogP of 0.26, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-thiazin-3-ylurea is sourced from PubChem (CID 175489181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).