1-[4-(1,3-dithiolan-2-yl)phenyl]-3-methylurea

C11H14N2OS2 — CID 2819086

IUPAC1-[4-(1,3-dithiolan-2-yl)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(C2SCCS2)cc1
InChIInChI=1S/C11H14N2OS2/c1-12-11(14)13-9-4-2-8(3-5-9)10-15-6-7-16-10/h2-5,10H,6-7H2,1H3,(H2,12,13,14)
InChIKeyGJDKGSWWIJZRQN-UHFFFAOYSA-N
MW254.38 g/mol
LogP2.92
Rot. Bonds2

About 1-[4-(1,3-dithiolan-2-yl)phenyl]-3-methylurea

1-[4-(1,3-dithiolan-2-yl)phenyl]-3-methylurea (PubChem CID 2819086) has the molecular formula C11H14N2OS2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 1-[4-(1,3-dithiolan-2-yl)phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-(1,3-dithiolan-2-yl)phenyl]-3-methylurea
PubChem CID2819086
Molecular FormulaC11H14N2OS2
Molecular Weight254.38 g/mol
Exact Mass254.05
IUPAC Name1-[4-(1,3-dithiolan-2-yl)phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(C2SCCS2)cc1
InChIInChI=1S/C11H14N2OS2/c1-12-11(14)13-9-4-2-8(3-5-9)10-15-6-7-16-10/h2-5,10H,6-7H2,1H3,(H2,12,13,14)
InChIKeyGJDKGSWWIJZRQN-UHFFFAOYSA-N
XLogP2.92
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Urea, N,N-dimethyl-N'-(4-methylphenyl)-
CID 23549
1-(3-Methyl-1,1-dioxidotetrahydrothiophen-3-yl)-3-(3-methylphenyl)urea
CID 3152354
1-Butyl-3-(P-tolyl)urea
CID 270951
N-butyl-N'-[4-(1,3-dithiolan-2-yl)phenyl]urea
CID 2819085
1-(4-Methylphenyl)-3-pentan-3-ylurea
CID 6467732
1-(4-Methylphenyl)-3-(prop-2-yn-1-yl)urea
CID 4840410
1-Methyl-3-(P-tolyl)urea
CID 270948
1-Propyl-3-(P-tolyl)urea
CID 270950
4-amino-N-ethyl-3-(4-methylphenyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 1545965
N-[2-(tert-butylthio)ethyl]-N'-phenylurea
CID 2264394
1-(1,1-Dioxothiolan-3-yl)-3-(2-methylphenyl)urea
CID 2963355
N-[3-(butylthio)propyl]-N'-(4-ethylphenyl)urea
CID 3301209

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dithiolan-2-yl)phenyl]-3-methylurea?
The IUPAC name of 1-[4-(1,3-dithiolan-2-yl)phenyl]-3-methylurea (CID 2819086) is 1-[4-(1,3-dithiolan-2-yl)phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-(1,3-dithiolan-2-yl)phenyl]-3-methylurea?
The canonical SMILES for 1-[4-(1,3-dithiolan-2-yl)phenyl]-3-methylurea is CNC(=O)Nc1ccc(C2SCCS2)cc1.
What is the InChIKey of 1-[4-(1,3-dithiolan-2-yl)phenyl]-3-methylurea?
The InChIKey is GJDKGSWWIJZRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS2/c1-12-11(14)13-9-4-2-8(3-5-9)10-15-6-7-16-10/h2-5,10H,6-7H2,1H3,(H2,12,13,14).
What are the key properties of 1-[4-(1,3-dithiolan-2-yl)phenyl]-3-methylurea?
1-[4-(1,3-dithiolan-2-yl)phenyl]-3-methylurea has a molecular weight of 254.38 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dithiolan-2-yl)phenyl]-3-methylurea is sourced from PubChem (CID 2819086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).