(phenylcarbamothioylamino)urea

C8H10N4OS — CID 680702

IUPAC(phenylcarbamothioylamino)urea
SMILESNC(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C8H10N4OS/c9-7(13)11-12-8(14)10-6-4-2-1-3-5-6/h1-5H,(H3,9,11,13)(H2,10,12,14)
InChIKeyAJECTKACDSHLMK-UHFFFAOYSA-N
MW210.26 g/mol
LogP0.56
Rot. Bonds1

About (phenylcarbamothioylamino)urea

(phenylcarbamothioylamino)urea (PubChem CID 680702) has the molecular formula C8H10N4OS and a molecular weight of 210.26 g/mol. Its IUPAC name is (phenylcarbamothioylamino)urea.

Molecular Properties

Compound Name(phenylcarbamothioylamino)urea
PubChem CID680702
Molecular FormulaC8H10N4OS
Molecular Weight210.26 g/mol
Exact Mass210.06
IUPAC Name(phenylcarbamothioylamino)urea
SMILESNC(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C8H10N4OS/c9-7(13)11-12-8(14)10-6-4-2-1-3-5-6/h1-5H,(H3,9,11,13)(H2,10,12,14)
InChIKeyAJECTKACDSHLMK-UHFFFAOYSA-N
XLogP0.56
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (phenylcarbamothioylamino)urea?
The IUPAC name of (phenylcarbamothioylamino)urea (CID 680702) is (phenylcarbamothioylamino)urea.
What is the SMILES notation for (phenylcarbamothioylamino)urea?
The canonical SMILES for (phenylcarbamothioylamino)urea is NC(=O)NNC(=S)Nc1ccccc1.
What is the InChIKey of (phenylcarbamothioylamino)urea?
The InChIKey is AJECTKACDSHLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4OS/c9-7(13)11-12-8(14)10-6-4-2-1-3-5-6/h1-5H,(H3,9,11,13)(H2,10,12,14).
What are the key properties of (phenylcarbamothioylamino)urea?
(phenylcarbamothioylamino)urea has a molecular weight of 210.26 g/mol, XLogP of 0.56, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (phenylcarbamothioylamino)urea is sourced from PubChem (CID 680702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).