3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea

C12H18N2O3S2 — CID 95328081

IUPAC3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea
SMILESCc1ccc(CN(C)C(=O)N[C@@H]2CCS(=O)(=O)C2)s1
InChIInChI=1S/C12H18N2O3S2/c1-9-3-4-11(18-9)7-14(2)12(15)13-10-5-6-19(16,17)8-10/h3-4,10H,5-8H2,1-2H3,(H,13,15)/t10-/m1/s1
InChIKeyZZQIWFDYQNCYLH-SNVBAGLBSA-N
MW302.42 g/mol
LogP1.39
Rot. Bonds3

About 3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea

3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea (PubChem CID 95328081) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea
PubChem CID95328081
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Name3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea
SMILESCc1ccc(CN(C)C(=O)N[C@@H]2CCS(=O)(=O)C2)s1
InChIInChI=1S/C12H18N2O3S2/c1-9-3-4-11(18-9)7-14(2)12(15)13-10-5-6-19(16,17)8-10/h3-4,10H,5-8H2,1-2H3,(H,13,15)/t10-/m1/s1
InChIKeyZZQIWFDYQNCYLH-SNVBAGLBSA-N
XLogP1.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea with MolForge

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Related Compounds

4-[[methyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024864
3-(1,1-dioxothiolan-3-yl)-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
CID 47237198
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111142188
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 47107220
2-[(1,1-dioxothiolan-3-yl)-[(5-methylthiophen-2-yl)methyl]amino]acetic acid
CID 65059300
3-[(3R)-1,1-dioxothiolan-3-yl]-1,1-dimethylurea
CID 7361259
N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothian-4-amine
CID 43614827
3-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-1-(2-phenoxyethyl)urea
CID 94017294
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 4241090
2-[(1,1-dioxothiolan-3-yl)carbamoyl-methylamino]benzoic acid
CID 61181828
(3S)-N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 94200158
3-(1,1-dioxothiolan-3-yl)-1-methyl-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]urea
CID 131951096

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea (CID 95328081) is 3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea is Cc1ccc(CN(C)C(=O)N[C@@H]2CCS(=O)(=O)C2)s1.
What is the InChIKey of 3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea?
The InChIKey is ZZQIWFDYQNCYLH-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-9-3-4-11(18-9)7-14(2)12(15)13-10-5-6-19(16,17)8-10/h3-4,10H,5-8H2,1-2H3,(H,13,15)/t10-/m1/s1.
What are the key properties of 3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea?
3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea has a molecular weight of 302.42 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1-[(5-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 95328081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).