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

C9H12N2OS — CID 142666845

IUPAC(3-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
SMILESCCC1=CC(NC(N)=O)C(=S)C=C1
InChIInChI=1S/C9H12N2OS/c1-2-6-3-4-8(13)7(5-6)11-9(10)12/h3-5,7H,2H2,1H3,(H3,10,11,12)
InChIKeyUQXBYTVBZKGKOV-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.30
Rot. Bonds2

About (3-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea

(3-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea (PubChem CID 142666845) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is (3-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea.

Molecular Properties

Compound Name(3-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
PubChem CID142666845
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name(3-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
SMILESCCC1=CC(NC(N)=O)C(=S)C=C1
InChIInChI=1S/C9H12N2OS/c1-2-6-3-4-8(13)7(5-6)11-9(10)12/h3-5,7H,2H2,1H3,(H3,10,11,12)
InChIKeyUQXBYTVBZKGKOV-UHFFFAOYSA-N
XLogP1.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.30
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

(6-Fluoro-3-methylidenehepta-4,6-dien-2-yl)urea
CID 123389312
(3-Fluoro-6-methylidenecyclohexa-2,4-dien-1-yl)urea
CID 123540131
(2-Fluoro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
CID 142666843
(3-Fluoro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
CID 142666848
Cyclohexa-2,4-dien-1-ylurea
CID 18187419
Cyclohexa-1,5-dien-1-ylmethylurea
CID 18766888
[6-(Oxomethylidene)cyclohexa-2,4-dien-1-yl]thiourea
CID 88832428
1-(Cyclohexa-1,5-dien-1-ylmethyl)-3-propylurea
CID 89168501
1-Methyl-3-(3-propan-2-ylideneocta-4,6-dien-2-yl)urea
CID 91119658
1-Methyl-3-(3-methylidenehepta-4,6-dien-2-yl)urea
CID 91248256
3-Methylhepta-3,5-dien-2-ylurea
CID 123136968
1-Carbamothioyl-3-(4-methylcyclohexa-2,4-dien-1-yl)urea
CID 132151822

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea?
The IUPAC name of (3-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea (CID 142666845) is (3-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea.
What is the SMILES notation for (3-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea?
The canonical SMILES for (3-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea is CCC1=CC(NC(N)=O)C(=S)C=C1.
What is the InChIKey of (3-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea?
The InChIKey is UQXBYTVBZKGKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-2-6-3-4-8(13)7(5-6)11-9(10)12/h3-5,7H,2H2,1H3,(H3,10,11,12).
What are the key properties of (3-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea?
(3-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea has a molecular weight of 196.27 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea is sourced from PubChem (CID 142666845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).