1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea

C8H16N2OS — CID 115693906

IUPAC1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
SMILESCNC(=O)NCC1(C)CCCS1
InChIInChI=1S/C8H16N2OS/c1-8(4-3-5-12-8)6-10-7(11)9-2/h3-6H2,1-2H3,(H2,9,10,11)
InChIKeyWTUSUPCIBUBRAO-UHFFFAOYSA-N
MW188.30 g/mol
LogP1.20
Rot. Bonds2

About 1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea

1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea (PubChem CID 115693906) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is 1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
PubChem CID115693906
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC Name1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
SMILESCNC(=O)NCC1(C)CCCS1
InChIInChI=1S/C8H16N2OS/c1-8(4-3-5-12-8)6-10-7(11)9-2/h3-6H2,1-2H3,(H2,9,10,11)
InChIKeyWTUSUPCIBUBRAO-UHFFFAOYSA-N
XLogP1.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-Dimethyl-1-[(thiolan-3-yl)methyl]urea
CID 107295546
1-[(2-Methylthiolan-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 115694049
1-(4-Methylhexyl)-3-(2-methylsulfanylethyl)urea
CID 57554103
1-methyl-3-[(2S,3S)-2-propylthiolan-3-yl]urea
CID 70989980
1-(4-Methylsulfanylbutan-2-yl)-3-[(2-methylthiolan-2-yl)methyl]urea
CID 71853184
1-[2-[Cyclopropyl(methyl)amino]ethyl]-3-[(2-methylthiolan-2-yl)methyl]urea
CID 71970868
1-Ethyl-1-(2-methylprop-2-enyl)-3-[(2-methylthiolan-2-yl)methyl]urea
CID 75426246
(2-Methylthiolan-2-yl)methylurea
CID 80527998
1-[2-[(2-Methylthiolan-2-yl)methylamino]ethyl]imidazolidin-2-one
CID 80723379
N,N-dimethyl-4-[(2-methylthiolan-2-yl)methylamino]piperidine-1-carboxamide
CID 83202163
1-(2-Tert-butylsulfanylethyl)-3-(2-cyclopentylethyl)urea
CID 86884513
1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
CID 97019706

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea?
The IUPAC name of 1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea (CID 115693906) is 1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea.
What is the SMILES notation for 1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea?
The canonical SMILES for 1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea is CNC(=O)NCC1(C)CCCS1.
What is the InChIKey of 1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea?
The InChIKey is WTUSUPCIBUBRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2OS/c1-8(4-3-5-12-8)6-10-7(11)9-2/h3-6H2,1-2H3,(H2,9,10,11).
What are the key properties of 1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea?
1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea has a molecular weight of 188.30 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea is sourced from PubChem (CID 115693906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).