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

C9H12N2OS — CID 142666841

IUPAC(2-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
SMILESCCC1=CC=CC(=S)C1NC(N)=O
InChIInChI=1S/C9H12N2OS/c1-2-6-4-3-5-7(13)8(6)11-9(10)12/h3-5,8H,2H2,1H3,(H3,10,11,12)
InChIKeyJOZDXICAVHIPQD-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.30
Rot. Bonds2

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

(2-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea (PubChem CID 142666841) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is (2-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea.

Molecular Properties

Compound Name(2-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
PubChem CID142666841
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC Name(2-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
SMILESCCC1=CC=CC(=S)C1NC(N)=O
InChIInChI=1S/C9H12N2OS/c1-2-6-4-3-5-7(13)8(6)11-9(10)12/h3-5,8H,2H2,1H3,(H3,10,11,12)
InChIKeyJOZDXICAVHIPQD-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 ≤ 500196.28
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

1-(Cyclohexa-1,3-dien-1-ylmethyl)-3-methylurea
CID 89168612
N-methyl-2,6,7,7a-tetrahydroindole-1-carboxamide
CID 91524988
1-(1-Cyclohexa-1,3-dien-1-ylethyl)-3-methylurea
CID 123258456
1-Carbamothioyl-3-(4-methylcyclohexa-2,4-dien-1-yl)urea
CID 132151822
(5-Sulfanylidenecyclohexa-1,3-dien-1-yl)methylurea
CID 142666832
(3-Ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
CID 142666845
(4-Sulfanylidenecyclohexa-1,5-dien-1-yl)methylurea
CID 142666854
ethane;[(2R,3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-4-en-2-yl]urea;molecular hydrogen
CID 144524367
[(4E,5Z)-4-ethylideneocta-5,7-dien-3-yl]urea
CID 143306505
[(2R,3E)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)pent-4-en-2-yl]urea
CID 144524368

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea?
The IUPAC name of (2-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea (CID 142666841) is (2-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea.
What is the SMILES notation for (2-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea?
The canonical SMILES for (2-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea is CCC1=CC=CC(=S)C1NC(N)=O.
What is the InChIKey of (2-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea?
The InChIKey is JOZDXICAVHIPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-2-6-4-3-5-7(13)8(6)11-9(10)12/h3-5,8H,2H2,1H3,(H3,10,11,12).
What are the key properties of (2-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea?
(2-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea has a molecular weight of 196.28 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 (2-ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea is sourced from PubChem (CID 142666841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).