3-[(E)-2,3-dimethylbut-1-enyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea

C12H22N2O3S — CID 108914751

IUPAC3-[(E)-2,3-dimethylbut-1-enyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
SMILESC/C(=C\NC(=O)N(C)C1CCS(=O)(=O)C1)C(C)C
InChIInChI=1S/C12H22N2O3S/c1-9(2)10(3)7-13-12(15)14(4)11-5-6-18(16,17)8-11/h7,9,11H,5-6,8H2,1-4H3,(H,13,15)/b10-7+
InChIKeyQWPJCHKDFSNLQQ-JXMROGBWSA-N
MW274.39 g/mol
LogP1.37
Rot. Bonds3

About 3-[(E)-2,3-dimethylbut-1-enyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea

3-[(E)-2,3-dimethylbut-1-enyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea (PubChem CID 108914751) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-[(E)-2,3-dimethylbut-1-enyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea.

Molecular Properties

Compound Name3-[(E)-2,3-dimethylbut-1-enyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
PubChem CID108914751
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name3-[(E)-2,3-dimethylbut-1-enyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea
SMILESC/C(=C\NC(=O)N(C)C1CCS(=O)(=O)C1)C(C)C
InChIInChI=1S/C12H22N2O3S/c1-9(2)10(3)7-13-12(15)14(4)11-5-6-18(16,17)8-11/h7,9,11H,5-6,8H2,1-4H3,(H,13,15)/b10-7+
InChIKeyQWPJCHKDFSNLQQ-JXMROGBWSA-N
XLogP1.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-1-enyl)urea
CID 108909960
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 61265369
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78971907
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108060
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]acetic acid
CID 43649063
N-[4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]phenyl]acetamide
CID 108989427
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbutanamide
CID 3450541
1-[(3R)-1,1-dioxothiolan-3-yl]-1,3,3-trimethylurea
CID 7282876
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate
CID 7059128
3,3-di(cyclobutyl)-2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]propanoic acid
CID 136541759

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2,3-dimethylbut-1-enyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The IUPAC name of 3-[(E)-2,3-dimethylbut-1-enyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea (CID 108914751) is 3-[(E)-2,3-dimethylbut-1-enyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea.
What is the SMILES notation for 3-[(E)-2,3-dimethylbut-1-enyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The canonical SMILES for 3-[(E)-2,3-dimethylbut-1-enyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea is C/C(=C\NC(=O)N(C)C1CCS(=O)(=O)C1)C(C)C.
What is the InChIKey of 3-[(E)-2,3-dimethylbut-1-enyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
The InChIKey is QWPJCHKDFSNLQQ-JXMROGBWSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-9(2)10(3)7-13-12(15)14(4)11-5-6-18(16,17)8-11/h7,9,11H,5-6,8H2,1-4H3,(H,13,15)/b10-7+.
What are the key properties of 3-[(E)-2,3-dimethylbut-1-enyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea?
3-[(E)-2,3-dimethylbut-1-enyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea has a molecular weight of 274.39 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2,3-dimethylbut-1-enyl]-1-(1,1-dioxothiolan-3-yl)-1-methylurea is sourced from PubChem (CID 108914751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).