[(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]urea

C8H9ClN2O2S — CID 177035624

IUPAC[(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]urea
SMILESC=S(=O)(NC(N)=O)c1cccc(Cl)c1
InChIInChI=1S/C8H9ClN2O2S/c1-14(13,11-8(10)12)7-4-2-3-6(9)5-7/h2-5H,1H2,(H3,10,11,12,13)
InChIKeyKDJITFZEDUEPDU-UHFFFAOYSA-N
MW232.69 g/mol
LogP1.00
Rot. Bonds2

About [(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]urea

[(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]urea (PubChem CID 177035624) has the molecular formula C8H9ClN2O2S and a molecular weight of 232.69 g/mol. Its IUPAC name is [(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]urea.

Molecular Properties

Compound Name[(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]urea
PubChem CID177035624
Molecular FormulaC8H9ClN2O2S
Molecular Weight232.69 g/mol
Exact Mass232.01
IUPAC Name[(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]urea
SMILESC=S(=O)(NC(N)=O)c1cccc(Cl)c1
InChIInChI=1S/C8H9ClN2O2S/c1-14(13,11-8(10)12)7-4-2-3-6(9)5-7/h2-5H,1H2,(H3,10,11,12,13)
InChIKeyKDJITFZEDUEPDU-UHFFFAOYSA-N
XLogP1.00
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)sulfonylurea
CID 117060605
1,3-bis[(3-chlorophenyl)sulfonyl]urea
CID 155928665
3-chloro-N-(3-chlorophenyl)sulfonylbenzenesulfonamide
CID 18537457
3-chlorobenzenesulfonohydrazide
CID 12924057
N-(3-chlorophenyl)sulfonyl-2-methylpropanamide
CID 47269833
(2R)-2-[(3-chlorophenyl)sulfonylamino]-2-phenylacetamide
CID 51472168
[(3-chlorophenyl)sulfonylamino]thiourea
CID 65214631
N-(3-chlorophenyl)sulfonyl-2,2-dimethylpropanamide
CID 47269831
1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-(3-chlorophenyl)urea
CID 91149962
[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]urea
CID 177035502
potassium 3-chlorobenzenesulfonamide
CID 19353487
bis(3-chlorobenzenesulfonate);mercury(2+)
CID 22604170

Frequently Asked Questions

What is the IUPAC name of [(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]urea?
The IUPAC name of [(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]urea (CID 177035624) is [(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]urea.
What is the SMILES notation for [(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]urea?
The canonical SMILES for [(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]urea is C=S(=O)(NC(N)=O)c1cccc(Cl)c1.
What is the InChIKey of [(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]urea?
The InChIKey is KDJITFZEDUEPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2S/c1-14(13,11-8(10)12)7-4-2-3-6(9)5-7/h2-5H,1H2,(H3,10,11,12,13).
What are the key properties of [(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]urea?
[(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]urea has a molecular weight of 232.69 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]urea is sourced from PubChem (CID 177035624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).