1-anilino-3-sulfanylideneurea

C7H7N3OS — CID 54549262

IUPAC1-anilino-3-sulfanylideneurea
SMILESO=C(N=S)NNc1ccccc1
InChIInChI=1S/C7H7N3OS/c11-7(10-12)9-8-6-4-2-1-3-5-6/h1-5,8H,(H,9,11)
InChIKeyLEEPBSCAKARCDE-UHFFFAOYSA-N
MW181.22 g/mol
LogP1.45
Rot. Bonds2

About 1-anilino-3-sulfanylideneurea

1-anilino-3-sulfanylideneurea (PubChem CID 54549262) has the molecular formula C7H7N3OS and a molecular weight of 181.22 g/mol. Its IUPAC name is 1-anilino-3-sulfanylideneurea.

Molecular Properties

Compound Name1-anilino-3-sulfanylideneurea
PubChem CID54549262
Molecular FormulaC7H7N3OS
Molecular Weight181.22 g/mol
Exact Mass181.03
IUPAC Name1-anilino-3-sulfanylideneurea
SMILESO=C(N=S)NNc1ccccc1
InChIInChI=1S/C7H7N3OS/c11-7(10-12)9-8-6-4-2-1-3-5-6/h1-5,8H,(H,9,11)
InChIKeyLEEPBSCAKARCDE-UHFFFAOYSA-N
XLogP1.45
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N',3-N'-diphenylpropanedihydrazide
CID 12863716
N-anilinocarbamoyl chloride
CID 57449233
3-oxo-3-(2-phenylhydrazinyl)propanoic acid;hydrochloride
CID 174791706
2-fluoro-N'-phenylacetohydrazide
CID 16862
1-anilino-3-hydroxyurea
CID 2763972
1-N',8-N'-diphenyloctanedihydrazide
CID 14872757
1,3-bis(2-phenylhydrazinyl)urea
CID 151828503
2-(2-hydroxyphenyl)-N'-phenylacetohydrazide
CID 23052266
N'-phenylprop-2-enehydrazide
CID 21179187
1-anilino-3-methylurea;ethane
CID 143768639
N'-phenyl-3-(phenylhydrazinylidene)butanehydrazide
CID 5122748
N'-phenylcyclohexanecarbohydrazide
CID 544018

Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-sulfanylideneurea?
The IUPAC name of 1-anilino-3-sulfanylideneurea (CID 54549262) is 1-anilino-3-sulfanylideneurea.
What is the SMILES notation for 1-anilino-3-sulfanylideneurea?
The canonical SMILES for 1-anilino-3-sulfanylideneurea is O=C(N=S)NNc1ccccc1.
What is the InChIKey of 1-anilino-3-sulfanylideneurea?
The InChIKey is LEEPBSCAKARCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3OS/c11-7(10-12)9-8-6-4-2-1-3-5-6/h1-5,8H,(H,9,11).
What are the key properties of 1-anilino-3-sulfanylideneurea?
1-anilino-3-sulfanylideneurea has a molecular weight of 181.22 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-sulfanylideneurea is sourced from PubChem (CID 54549262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).