phenylcarbamothioylurea

C8H9N3OS — CID 3571578

IUPACphenylcarbamothioylurea
SMILESNC(=O)NC(=S)Nc1ccccc1
InChIInChI=1S/C8H9N3OS/c9-7(12)11-8(13)10-6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12,13)
InChIKeyJCUXEEBSEWQOTC-UHFFFAOYSA-N
MW195.25 g/mol
LogP1.05
Rot. Bonds1

About phenylcarbamothioylurea

phenylcarbamothioylurea (PubChem CID 3571578) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is phenylcarbamothioylurea.

Molecular Properties

Compound Namephenylcarbamothioylurea
PubChem CID3571578
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Namephenylcarbamothioylurea
SMILESNC(=O)NC(=S)Nc1ccccc1
InChIInChI=1S/C8H9N3OS/c9-7(12)11-8(13)10-6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12,13)
InChIKeyJCUXEEBSEWQOTC-UHFFFAOYSA-N
XLogP1.05
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 51.05
H-Bond Donors ≤ 53
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 phenylcarbamothioylurea?
The IUPAC name of phenylcarbamothioylurea (CID 3571578) is phenylcarbamothioylurea.
What is the SMILES notation for phenylcarbamothioylurea?
The canonical SMILES for phenylcarbamothioylurea is NC(=O)NC(=S)Nc1ccccc1.
What is the InChIKey of phenylcarbamothioylurea?
The InChIKey is JCUXEEBSEWQOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c9-7(12)11-8(13)10-6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12,13).
What are the key properties of phenylcarbamothioylurea?
phenylcarbamothioylurea has a molecular weight of 195.25 g/mol, XLogP of 1.05, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenylcarbamothioylurea is sourced from PubChem (CID 3571578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).