1-[3-(dimethylamino)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea

C14H21N3O3S — CID 2906251

IUPAC1-[3-(dimethylamino)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCN(C)c1cccc(NC(=O)NC2(C)CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21N3O3S/c1-14(7-8-21(19,20)10-14)16-13(18)15-11-5-4-6-12(9-11)17(2)3/h4-6,9H,7-8,10H2,1-3H3,(H2,15,16,18)
InChIKeyBEASBGJHYATFRH-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.45
Rot. Bonds3

About 1-[3-(dimethylamino)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea

1-[3-(dimethylamino)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (PubChem CID 2906251) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[3-(dimethylamino)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-[3-(dimethylamino)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
PubChem CID2906251
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name1-[3-(dimethylamino)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCN(C)c1cccc(NC(=O)NC2(C)CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21N3O3S/c1-14(7-8-21(19,20)10-14)16-13(18)15-11-5-4-6-12(9-11)17(2)3/h4-6,9H,7-8,10H2,1-3H3,(H2,15,16,18)
InChIKeyBEASBGJHYATFRH-UHFFFAOYSA-N
XLogP1.45
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-Methyl-1,1-dioxidotetrahydrothiophen-3-yl)-3-phenylurea
CID 2897589
1-(3-Methyl-1,1-dioxidotetrahydrothiophen-3-yl)-3-(3-methylphenyl)urea
CID 3152354
1-(1,1-Dioxothiolan-3-yl)-3-(3-nitrophenyl)urea
CID 2963335
N-(1,1-dioxothiolan-3-yl)-N-butyl(phenylamino)carboxamide
CID 3772838
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-1-methyl-3-phenylurea
CID 3152349
N-butyl-N-(1,1-dioxidotetrahydro-3-thienyl)-N'-phenylthiourea
CID 2896545
1-Hydroxy-3-{[(phenylamino)thioxomethyl]propylamino}thiolan-1-one
CID 2896853
1-(1,1-Dioxothiolan-3-yl)-3-(2-methylphenyl)urea
CID 2963355
1-(1,1-Dioxido-2,3-dihydrothiophen-3-yl)-1,3-diphenylurea
CID 3666621
3-Methyl-3-{[(phenylamino)thioxomethyl]amino}thiolane-1,1-dione
CID 4362570
1-(1-Cyclopropylethyl)-3-(1,1-dioxidotetrahydrothiophen-3-yl)-1-phenylurea
CID 660033
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-phenylurea
CID 2831211

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-[3-(dimethylamino)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (CID 2906251) is 1-[3-(dimethylamino)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-[3-(dimethylamino)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-[3-(dimethylamino)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is CN(C)c1cccc(NC(=O)NC2(C)CCS(=O)(=O)C2)c1.
What is the InChIKey of 1-[3-(dimethylamino)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The InChIKey is BEASBGJHYATFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-14(7-8-21(19,20)10-14)16-13(18)15-11-5-4-6-12(9-11)17(2)3/h4-6,9H,7-8,10H2,1-3H3,(H2,15,16,18).
What are the key properties of 1-[3-(dimethylamino)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
1-[3-(dimethylamino)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea has a molecular weight of 311.41 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 2906251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).