(4-sulfanylidenecyclohexa-1,5-dien-1-yl)methylurea

C8H10N2OS — CID 142666854

IUPAC(4-sulfanylidenecyclohexa-1,5-dien-1-yl)methylurea
SMILESNC(=O)NCC1=CCC(=S)C=C1
InChIInChI=1S/C8H10N2OS/c9-8(11)10-5-6-1-3-7(12)4-2-6/h1-3H,4-5H2,(H3,9,10,11)
InChIKeyHSGIMTQHLWZICJ-UHFFFAOYSA-N
MW182.25 g/mol
LogP0.91
Rot. Bonds2

About (4-sulfanylidenecyclohexa-1,5-dien-1-yl)methylurea

(4-sulfanylidenecyclohexa-1,5-dien-1-yl)methylurea (PubChem CID 142666854) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is (4-sulfanylidenecyclohexa-1,5-dien-1-yl)methylurea.

Molecular Properties

Compound Name(4-sulfanylidenecyclohexa-1,5-dien-1-yl)methylurea
PubChem CID142666854
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name(4-sulfanylidenecyclohexa-1,5-dien-1-yl)methylurea
SMILESNC(=O)NCC1=CCC(=S)C=C1
InChIInChI=1S/C8H10N2OS/c9-8(11)10-5-6-1-3-7(12)4-2-6/h1-3H,4-5H2,(H3,9,10,11)
InChIKeyHSGIMTQHLWZICJ-UHFFFAOYSA-N
XLogP0.91
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 50.91
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

(2-Fluoro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
CID 142666843
(6-Fluorocyclohexa-1,5-dien-1-yl)methylurea
CID 144293774
Cyclohexa-1,5-dien-1-ylmethylurea
CID 18766888
1-(Cyclohexa-1,5-dien-1-ylmethyl)-3-propylurea
CID 89168501
6,7-dihydro-3H-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide
CID 89651445
Cyclohepta-1,3,5-trien-1-ylmethylurea
CID 126663001
1-Carbamothioyl-3-(4-methylcyclohexa-2,4-dien-1-yl)urea
CID 132151822
(3-Methylcyclohexa-1,5-dien-1-yl)methylurea
CID 138478221
N,5-dimethyl-2-sulfanylidenepyridine-1-carboxamide
CID 141914427
(5-Sulfanylidenecyclohexa-1,3-dien-1-yl)methylurea
CID 142666832
(2-Ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
CID 142666841
(6-Sulfanylidenecyclohexa-2,4-dien-1-yl)methylurea
CID 142666844

Frequently Asked Questions

What is the IUPAC name of (4-sulfanylidenecyclohexa-1,5-dien-1-yl)methylurea?
The IUPAC name of (4-sulfanylidenecyclohexa-1,5-dien-1-yl)methylurea (CID 142666854) is (4-sulfanylidenecyclohexa-1,5-dien-1-yl)methylurea.
What is the SMILES notation for (4-sulfanylidenecyclohexa-1,5-dien-1-yl)methylurea?
The canonical SMILES for (4-sulfanylidenecyclohexa-1,5-dien-1-yl)methylurea is NC(=O)NCC1=CCC(=S)C=C1.
What is the InChIKey of (4-sulfanylidenecyclohexa-1,5-dien-1-yl)methylurea?
The InChIKey is HSGIMTQHLWZICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c9-8(11)10-5-6-1-3-7(12)4-2-6/h1-3H,4-5H2,(H3,9,10,11).
What are the key properties of (4-sulfanylidenecyclohexa-1,5-dien-1-yl)methylurea?
(4-sulfanylidenecyclohexa-1,5-dien-1-yl)methylurea has a molecular weight of 182.25 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfanylidenecyclohexa-1,5-dien-1-yl)methylurea is sourced from PubChem (CID 142666854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).