1-(4,4-dimethylcyclohexa-1,5-dien-1-yl)sulfinyl-1-(2-phenylethenyl)urea

C17H20N2O2S — CID 142666851

IUPAC1-(4,4-dimethylcyclohexa-1,5-dien-1-yl)sulfinyl-1-(2-phenylethenyl)urea
SMILESCC1(C)C=CC(S(=O)N(C=Cc2ccccc2)C(N)=O)=CC1
InChIInChI=1S/C17H20N2O2S/c1-17(2)11-8-15(9-12-17)22(21)19(16(18)20)13-10-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H2,18,20)
InChIKeyQQPDNXXVHCFEGA-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.57
Rot. Bonds4

About 1-(4,4-dimethylcyclohexa-1,5-dien-1-yl)sulfinyl-1-(2-phenylethenyl)urea

1-(4,4-dimethylcyclohexa-1,5-dien-1-yl)sulfinyl-1-(2-phenylethenyl)urea (PubChem CID 142666851) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-(4,4-dimethylcyclohexa-1,5-dien-1-yl)sulfinyl-1-(2-phenylethenyl)urea.

Molecular Properties

Compound Name1-(4,4-dimethylcyclohexa-1,5-dien-1-yl)sulfinyl-1-(2-phenylethenyl)urea
PubChem CID142666851
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-(4,4-dimethylcyclohexa-1,5-dien-1-yl)sulfinyl-1-(2-phenylethenyl)urea
SMILESCC1(C)C=CC(S(=O)N(C=Cc2ccccc2)C(N)=O)=CC1
InChIInChI=1S/C17H20N2O2S/c1-17(2)11-8-15(9-12-17)22(21)19(16(18)20)13-10-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H2,18,20)
InChIKeyQQPDNXXVHCFEGA-UHFFFAOYSA-N
XLogP3.57
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethylcyclohexa-1,5-diene-1-sulfinic acid
CID 147294365
1-N',1-N'-dimethyl-4-[(E)-2-phenylethenyl]cyclohexa-2,4-diene-1,1-diamine
CID 174761842
1-acetyloxy-4-(2-phenylethenyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 70447229
2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1-phenylethanone
CID 139924242
2-phenylethenyl 3-amino-2-methylbut-2-enoate
CID 175322238
(E)-1,3-bis(4,4-dimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-one
CID 18339304
amino-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-phenylmethanol
CID 118292910
acetic acid;stilbene
CID 172803728
[4-(2-phenylethenyl)-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl] prop-2-enoate
CID 70209671
2,5,5-tris(2-phenylethenyl)cyclohexa-1,3-diene
CID 154438917
1-chloro-4-(2-phenylethenyl)cyclohexa-2,4-dien-1-amine
CID 57353442
(E)-N-carbamoyl-N-ethyl-3-phenylprop-2-enamide
CID 70155111

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylcyclohexa-1,5-dien-1-yl)sulfinyl-1-(2-phenylethenyl)urea?
The IUPAC name of 1-(4,4-dimethylcyclohexa-1,5-dien-1-yl)sulfinyl-1-(2-phenylethenyl)urea (CID 142666851) is 1-(4,4-dimethylcyclohexa-1,5-dien-1-yl)sulfinyl-1-(2-phenylethenyl)urea.
What is the SMILES notation for 1-(4,4-dimethylcyclohexa-1,5-dien-1-yl)sulfinyl-1-(2-phenylethenyl)urea?
The canonical SMILES for 1-(4,4-dimethylcyclohexa-1,5-dien-1-yl)sulfinyl-1-(2-phenylethenyl)urea is CC1(C)C=CC(S(=O)N(C=Cc2ccccc2)C(N)=O)=CC1.
What is the InChIKey of 1-(4,4-dimethylcyclohexa-1,5-dien-1-yl)sulfinyl-1-(2-phenylethenyl)urea?
The InChIKey is QQPDNXXVHCFEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-17(2)11-8-15(9-12-17)22(21)19(16(18)20)13-10-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H2,18,20).
What are the key properties of 1-(4,4-dimethylcyclohexa-1,5-dien-1-yl)sulfinyl-1-(2-phenylethenyl)urea?
1-(4,4-dimethylcyclohexa-1,5-dien-1-yl)sulfinyl-1-(2-phenylethenyl)urea has a molecular weight of 316.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylcyclohexa-1,5-dien-1-yl)sulfinyl-1-(2-phenylethenyl)urea is sourced from PubChem (CID 142666851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).