[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]urea

C6H7ClN2O2S2 — CID 177035502

IUPAC[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]urea
SMILESC=S(=O)(NC(N)=O)c1cc(Cl)cs1
InChIInChI=1S/C6H7ClN2O2S2/c1-13(11,9-6(8)10)5-2-4(7)3-12-5/h2-3H,1H2,(H3,8,9,10,11)
InChIKeyPLLIGGAEMVWKJW-UHFFFAOYSA-N
MW238.72 g/mol
LogP1.06
Rot. Bonds2

About [(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]urea

[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]urea (PubChem CID 177035502) has the molecular formula C6H7ClN2O2S2 and a molecular weight of 238.72 g/mol. Its IUPAC name is [(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]urea.

Molecular Properties

Compound Name[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]urea
PubChem CID177035502
Molecular FormulaC6H7ClN2O2S2
Molecular Weight238.72 g/mol
Exact Mass237.96
IUPAC Name[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]urea
SMILESC=S(=O)(NC(N)=O)c1cc(Cl)cs1
InChIInChI=1S/C6H7ClN2O2S2/c1-13(11,9-6(8)10)5-2-4(7)3-12-5/h2-3H,1H2,(H3,8,9,10,11)
InChIKeyPLLIGGAEMVWKJW-UHFFFAOYSA-N
XLogP1.06
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]urea?
The IUPAC name of [(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]urea (CID 177035502) is [(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]urea.
What is the SMILES notation for [(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]urea?
The canonical SMILES for [(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]urea is C=S(=O)(NC(N)=O)c1cc(Cl)cs1.
What is the InChIKey of [(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]urea?
The InChIKey is PLLIGGAEMVWKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O2S2/c1-13(11,9-6(8)10)5-2-4(7)3-12-5/h2-3H,1H2,(H3,8,9,10,11).
What are the key properties of [(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]urea?
[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]urea has a molecular weight of 238.72 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]urea is sourced from PubChem (CID 177035502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).