1-cyclododecyl-3-(3-methylsulfanylphenyl)urea

C20H32N2OS — CID 17087586

IUPAC1-cyclododecyl-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NC2CCCCCCCCCCC2)c1
InChIInChI=1S/C20H32N2OS/c1-24-19-15-11-14-18(16-19)22-20(23)21-17-12-9-7-5-3-2-4-6-8-10-13-17/h11,14-17H,2-10,12-13H2,1H3,(H2,21,22,23)
InChIKeyJKGBLMKWBWJEPU-UHFFFAOYSA-N
MW348.56 g/mol
LogP6.20
Rot. Bonds3

About 1-cyclododecyl-3-(3-methylsulfanylphenyl)urea

1-cyclododecyl-3-(3-methylsulfanylphenyl)urea (PubChem CID 17087586) has the molecular formula C20H32N2OS and a molecular weight of 348.56 g/mol. Its IUPAC name is 1-cyclododecyl-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-cyclododecyl-3-(3-methylsulfanylphenyl)urea
PubChem CID17087586
Molecular FormulaC20H32N2OS
Molecular Weight348.56 g/mol
Exact Mass348.22
IUPAC Name1-cyclododecyl-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NC2CCCCCCCCCCC2)c1
InChIInChI=1S/C20H32N2OS/c1-24-19-15-11-14-18(16-19)22-20(23)21-17-12-9-7-5-3-2-4-6-8-10-13-17/h11,14-17H,2-10,12-13H2,1H3,(H2,21,22,23)
InChIKeyJKGBLMKWBWJEPU-UHFFFAOYSA-N
XLogP6.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.56
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclohexyl-N'-(3-methylsulfanylphenyl)oxamide
CID 18588616
4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61183412
3-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63042817
1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea
CID 116507255
1-(3-aminophenyl)-3-cyclopentylurea
CID 29267368
N-[3-(cycloheptylcarbamoylamino)phenyl]propanamide
CID 47033628
1-(3-tert-butylphenyl)-3-cyclopentylurea
CID 58646048
1-cyclohexyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825422
1-[3-(1-aminoethyl)phenyl]-3-cyclopentylurea
CID 61339811
1-[1-(furan-3-carbonyl)piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea
CID 55696964
[3-(cyclododecylcarbamoylamino)phenyl] acetate
CID 108865173
[3-(cycloheptylcarbamoylamino)phenyl] acetate
CID 108865301

Frequently Asked Questions

What is the IUPAC name of 1-cyclododecyl-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-cyclododecyl-3-(3-methylsulfanylphenyl)urea (CID 17087586) is 1-cyclododecyl-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-cyclododecyl-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-cyclododecyl-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)NC2CCCCCCCCCCC2)c1.
What is the InChIKey of 1-cyclododecyl-3-(3-methylsulfanylphenyl)urea?
The InChIKey is JKGBLMKWBWJEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2OS/c1-24-19-15-11-14-18(16-19)22-20(23)21-17-12-9-7-5-3-2-4-6-8-10-13-17/h11,14-17H,2-10,12-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-cyclododecyl-3-(3-methylsulfanylphenyl)urea?
1-cyclododecyl-3-(3-methylsulfanylphenyl)urea has a molecular weight of 348.56 g/mol, XLogP of 6.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclododecyl-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 17087586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).