(1,1-dioxothiolan-3-yl)methylurea

C6H12N2O3S — CID 3593643

IUPAC(1,1-dioxothiolan-3-yl)methylurea
SMILESNC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C6H12N2O3S/c7-6(9)8-3-5-1-2-12(10,11)4-5/h5H,1-4H2,(H3,7,8,9)
InChIKeyFXCGZEYCJNSRFE-UHFFFAOYSA-N
MW192.24 g/mol
LogP-0.91
Rot. Bonds2

About (1,1-dioxothiolan-3-yl)methylurea

(1,1-dioxothiolan-3-yl)methylurea (PubChem CID 3593643) has the molecular formula C6H12N2O3S and a molecular weight of 192.24 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)methylurea.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)methylurea
PubChem CID3593643
Molecular FormulaC6H12N2O3S
Molecular Weight192.24 g/mol
Exact Mass192.06
IUPAC Name(1,1-dioxothiolan-3-yl)methylurea
SMILESNC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C6H12N2O3S/c7-6(9)8-3-5-1-2-12(10,11)4-5/h5H,1-4H2,(H3,7,8,9)
InChIKeyFXCGZEYCJNSRFE-UHFFFAOYSA-N
XLogP-0.91
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-Bis[(1,1-dioxothiolan-3-yl)methyl]urea
CID 2997615
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-methylurea
CID 274896
(1,1-Dioxo-1lambda6-thiolan-3-yl)urea
CID 3091620
N-(2-tert-butylsulfonylethyl)-3-methylpyrrolidine-1-carboxamide
CID 71867721
N-[(1,1-dioxothiolan-3-yl)methyl]pyrrolidine-1-carboxamide
CID 71898013
1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-pentylurea
CID 97098341
1-[(1,1-Dioxothiolan-3-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 47165394
4-Methylsulfonylbutylurea
CID 21886536
1-[(1,1-Dioxothiolan-3-yl)methyl]-3-pentylurea
CID 47164183
N-[(1,1-dioxothiolan-3-yl)methyl]formamide
CID 57038922
(1-Oxothiolan-3-yl)urea
CID 123428964
N-[(Tetrahydro-1,1-dioxido-3-thienyl)methyl]carbamic chloride
CID 130221550

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)methylurea?
The IUPAC name of (1,1-dioxothiolan-3-yl)methylurea (CID 3593643) is (1,1-dioxothiolan-3-yl)methylurea.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)methylurea?
The canonical SMILES for (1,1-dioxothiolan-3-yl)methylurea is NC(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)methylurea?
The InChIKey is FXCGZEYCJNSRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3S/c7-6(9)8-3-5-1-2-12(10,11)4-5/h5H,1-4H2,(H3,7,8,9).
What are the key properties of (1,1-dioxothiolan-3-yl)methylurea?
(1,1-dioxothiolan-3-yl)methylurea has a molecular weight of 192.24 g/mol, XLogP of -0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)methylurea is sourced from PubChem (CID 3593643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).