1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea

C11H22N2O3S — CID 110706112

IUPAC1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea
SMILESCCCCN(C)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O3S/c1-3-4-6-13(2)11(14)12-8-10-5-7-17(15,16)9-10/h10H,3-9H2,1-2H3,(H,12,14)
InChIKeyUHDNRXSXBPNQPP-UHFFFAOYSA-N
MW262.37 g/mol
LogP0.86
Rot. Bonds5

About 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea

1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea (PubChem CID 110706112) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea
PubChem CID110706112
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea
SMILESCCCCN(C)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O3S/c1-3-4-6-13(2)11(14)12-8-10-5-7-17(15,16)9-10/h10H,3-9H2,1-2H3,(H,12,14)
InChIKeyUHDNRXSXBPNQPP-UHFFFAOYSA-N
XLogP0.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-3-(cyclopentylmethyl)-1-methylurea
CID 108902611
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 94058786
N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine
CID 61058510
dodecyl N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate
CID 94854222
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897762
2-[[butyl(methyl)carbamoyl]-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61184804
O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 43828451
1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161046

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea?
The IUPAC name of 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea (CID 110706112) is 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea.
What is the SMILES notation for 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea?
The canonical SMILES for 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea is CCCCN(C)C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea?
The InChIKey is UHDNRXSXBPNQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-3-4-6-13(2)11(14)12-8-10-5-7-17(15,16)9-10/h10H,3-9H2,1-2H3,(H,12,14).
What are the key properties of 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea?
1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea has a molecular weight of 262.37 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(1,1-dioxothiolan-3-yl)methyl]-1-methylurea is sourced from PubChem (CID 110706112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).