(5-butyl-5-methylcyclohexa-1,3-dien-1-yl)sulfonylurea

C12H20N2O3S — CID 151549279

IUPAC(5-butyl-5-methylcyclohexa-1,3-dien-1-yl)sulfonylurea
SMILESCCCCC1(C)C=CC=C(S(=O)(=O)NC(N)=O)C1
InChIInChI=1S/C12H20N2O3S/c1-3-4-7-12(2)8-5-6-10(9-12)18(16,17)14-11(13)15/h5-6,8H,3-4,7,9H2,1-2H3,(H3,13,14,15)
InChIKeyQACVPZZOLHWCHD-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.02
Rot. Bonds5

About (5-butyl-5-methylcyclohexa-1,3-dien-1-yl)sulfonylurea

(5-butyl-5-methylcyclohexa-1,3-dien-1-yl)sulfonylurea (PubChem CID 151549279) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is (5-butyl-5-methylcyclohexa-1,3-dien-1-yl)sulfonylurea.

Molecular Properties

Compound Name(5-butyl-5-methylcyclohexa-1,3-dien-1-yl)sulfonylurea
PubChem CID151549279
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name(5-butyl-5-methylcyclohexa-1,3-dien-1-yl)sulfonylurea
SMILESCCCCC1(C)C=CC=C(S(=O)(=O)NC(N)=O)C1
InChIInChI=1S/C12H20N2O3S/c1-3-4-7-12(2)8-5-6-10(9-12)18(16,17)14-11(13)15/h5-6,8H,3-4,7,9H2,1-2H3,(H3,13,14,15)
InChIKeyQACVPZZOLHWCHD-UHFFFAOYSA-N
XLogP2.02
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

heptadecane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 175287614
butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157389006
1-pentylcyclohexa-3,5-diene-1,3-dicarboxamide
CID 152768164
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;octan-1-ol
CID 161038565
2,4-dibutyl-4-methylcyclohexa-1,5-dien-1-ol
CID 67820941
1-bromoundecane;(1S)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174420956
N'-(1,5-dimethylcyclohexa-2,4-dien-1-yl)hexanediamide
CID 141008417
6-butyl-5,5-dimethylcyclohexa-1,3-diene-1-carboxamide
CID 175839294
1,5-dimethyl-5-propylsulfonylcyclohexa-1,3-diene
CID 141111957
3-amino-1-[5-(2-ethylpentylsulfonyl)-1-methylcyclohexa-2,4-dien-1-yl]propan-1-ol
CID 91358613
[(Z)-(2,6,6-trimethylcyclohepta-2,4-dien-1-ylidene)amino]urea
CID 6045203
1-ethenoxybutane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174772432

Frequently Asked Questions

What is the IUPAC name of (5-butyl-5-methylcyclohexa-1,3-dien-1-yl)sulfonylurea?
The IUPAC name of (5-butyl-5-methylcyclohexa-1,3-dien-1-yl)sulfonylurea (CID 151549279) is (5-butyl-5-methylcyclohexa-1,3-dien-1-yl)sulfonylurea.
What is the SMILES notation for (5-butyl-5-methylcyclohexa-1,3-dien-1-yl)sulfonylurea?
The canonical SMILES for (5-butyl-5-methylcyclohexa-1,3-dien-1-yl)sulfonylurea is CCCCC1(C)C=CC=C(S(=O)(=O)NC(N)=O)C1.
What is the InChIKey of (5-butyl-5-methylcyclohexa-1,3-dien-1-yl)sulfonylurea?
The InChIKey is QACVPZZOLHWCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-3-4-7-12(2)8-5-6-10(9-12)18(16,17)14-11(13)15/h5-6,8H,3-4,7,9H2,1-2H3,(H3,13,14,15).
What are the key properties of (5-butyl-5-methylcyclohexa-1,3-dien-1-yl)sulfonylurea?
(5-butyl-5-methylcyclohexa-1,3-dien-1-yl)sulfonylurea has a molecular weight of 272.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butyl-5-methylcyclohexa-1,3-dien-1-yl)sulfonylurea is sourced from PubChem (CID 151549279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).