(2,4-dichloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea

C7H6Cl2N2OS — CID 142666830

IUPAC(2,4-dichloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
SMILESNC(=O)NC1C(=S)C=C(Cl)C=C1Cl
InChIInChI=1S/C7H6Cl2N2OS/c8-3-1-4(9)6(5(13)2-3)11-7(10)12/h1-2,6H,(H3,10,11,12)
InChIKeyONBIWBILAOYJPO-UHFFFAOYSA-N
MW237.11 g/mol
LogP1.65
Rot. Bonds1

About (2,4-dichloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea

(2,4-dichloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea (PubChem CID 142666830) has the molecular formula C7H6Cl2N2OS and a molecular weight of 237.11 g/mol. Its IUPAC name is (2,4-dichloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea.

Molecular Properties

Compound Name(2,4-dichloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
PubChem CID142666830
Molecular FormulaC7H6Cl2N2OS
Molecular Weight237.11 g/mol
Exact Mass235.96
IUPAC Name(2,4-dichloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
SMILESNC(=O)NC1C(=S)C=C(Cl)C=C1Cl
InChIInChI=1S/C7H6Cl2N2OS/c8-3-1-4(9)6(5(13)2-3)11-7(10)12/h1-2,6H,(H3,10,11,12)
InChIKeyONBIWBILAOYJPO-UHFFFAOYSA-N
XLogP1.65
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.11
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3-Chloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
CID 142666829
(2-Chloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
CID 142666852

Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea?
The IUPAC name of (2,4-dichloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea (CID 142666830) is (2,4-dichloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea.
What is the SMILES notation for (2,4-dichloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea?
The canonical SMILES for (2,4-dichloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea is NC(=O)NC1C(=S)C=C(Cl)C=C1Cl.
What is the InChIKey of (2,4-dichloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea?
The InChIKey is ONBIWBILAOYJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2N2OS/c8-3-1-4(9)6(5(13)2-3)11-7(10)12/h1-2,6H,(H3,10,11,12).
What are the key properties of (2,4-dichloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea?
(2,4-dichloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea has a molecular weight of 237.11 g/mol, XLogP of 1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea is sourced from PubChem (CID 142666830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).