1-carbamoyl-3-phenylsulfanylurea

C8H9N3O2S — CID 20563706

IUPAC1-carbamoyl-3-phenylsulfanylurea
SMILESNC(=O)NC(=O)NSc1ccccc1
InChIInChI=1S/C8H9N3O2S/c9-7(12)10-8(13)11-14-6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12,13)
InChIKeyGTWRWVPAEMXVFC-UHFFFAOYSA-N
MW211.25 g/mol
LogP1.07
Rot. Bonds2

About 1-carbamoyl-3-phenylsulfanylurea

1-carbamoyl-3-phenylsulfanylurea (PubChem CID 20563706) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is 1-carbamoyl-3-phenylsulfanylurea.

Molecular Properties

Compound Name1-carbamoyl-3-phenylsulfanylurea
PubChem CID20563706
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Name1-carbamoyl-3-phenylsulfanylurea
SMILESNC(=O)NC(=O)NSc1ccccc1
InChIInChI=1S/C8H9N3O2S/c9-7(12)10-8(13)11-14-6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12,13)
InChIKeyGTWRWVPAEMXVFC-UHFFFAOYSA-N
XLogP1.07
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 51.07
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 1-carbamoyl-3-phenylsulfanylurea?
The IUPAC name of 1-carbamoyl-3-phenylsulfanylurea (CID 20563706) is 1-carbamoyl-3-phenylsulfanylurea.
What is the SMILES notation for 1-carbamoyl-3-phenylsulfanylurea?
The canonical SMILES for 1-carbamoyl-3-phenylsulfanylurea is NC(=O)NC(=O)NSc1ccccc1.
What is the InChIKey of 1-carbamoyl-3-phenylsulfanylurea?
The InChIKey is GTWRWVPAEMXVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S/c9-7(12)10-8(13)11-14-6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12,13).
What are the key properties of 1-carbamoyl-3-phenylsulfanylurea?
1-carbamoyl-3-phenylsulfanylurea has a molecular weight of 211.25 g/mol, XLogP of 1.07, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-3-phenylsulfanylurea is sourced from PubChem (CID 20563706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).