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

C7H7ClN2OS — CID 142666829

IUPAC(3-chloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
SMILESNC(=O)NC1C=C(Cl)C=CC1=S
InChIInChI=1S/C7H7ClN2OS/c8-4-1-2-6(12)5(3-4)10-7(9)11/h1-3,5H,(H3,9,10,11)
InChIKeySPJGHYFPRMXJPS-UHFFFAOYSA-N
MW202.67 g/mol
LogP1.09
Rot. Bonds1

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

(3-chloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea (PubChem CID 142666829) has the molecular formula C7H7ClN2OS and a molecular weight of 202.67 g/mol. Its IUPAC name is (3-chloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea.

Molecular Properties

Compound Name(3-chloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
PubChem CID142666829
Molecular FormulaC7H7ClN2OS
Molecular Weight202.67 g/mol
Exact Mass202.00
IUPAC Name(3-chloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
SMILESNC(=O)NC1C=C(Cl)C=CC1=S
InChIInChI=1S/C7H7ClN2OS/c8-4-1-2-6(12)5(3-4)10-7(9)11/h1-3,5H,(H3,9,10,11)
InChIKeySPJGHYFPRMXJPS-UHFFFAOYSA-N
XLogP1.09
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.67
LogP ≤ 51.09
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
(3-Fluoro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
CID 142666848
Cyclohexa-2,4-dien-1-ylurea
CID 18187419
(2,4-Dichloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
CID 142666830
(2-Bromo-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
CID 142666831
(3-Bromo-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
CID 142666842
(3-Ethyl-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
CID 142666845
(2-Chloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea
CID 142666852

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea?
The IUPAC name of (3-chloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea (CID 142666829) is (3-chloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea.
What is the SMILES notation for (3-chloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea?
The canonical SMILES for (3-chloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea is NC(=O)NC1C=C(Cl)C=CC1=S.
What is the InChIKey of (3-chloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea?
The InChIKey is SPJGHYFPRMXJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2OS/c8-4-1-2-6(12)5(3-4)10-7(9)11/h1-3,5H,(H3,9,10,11).
What are the key properties of (3-chloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea?
(3-chloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea has a molecular weight of 202.67 g/mol, XLogP of 1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-sulfanylidenecyclohexa-2,4-dien-1-yl)urea is sourced from PubChem (CID 142666829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).