3-(1-methoxypropan-2-yl)-1-methyl-1-(2-methylsulfanylethyl)thiourea

C9H20N2OS2 — CID 115687485

IUPAC3-(1-methoxypropan-2-yl)-1-methyl-1-(2-methylsulfanylethyl)thiourea
SMILESCOCC(C)NC(=S)N(C)CCSC
InChIInChI=1S/C9H20N2OS2/c1-8(7-12-3)10-9(13)11(2)5-6-14-4/h8H,5-7H2,1-4H3,(H,10,13)
InChIKeyANGKSZPJMBEQKR-UHFFFAOYSA-N
MW236.41 g/mol
LogP1.19
Rot. Bonds6

About 3-(1-methoxypropan-2-yl)-1-methyl-1-(2-methylsulfanylethyl)thiourea

3-(1-methoxypropan-2-yl)-1-methyl-1-(2-methylsulfanylethyl)thiourea (PubChem CID 115687485) has the molecular formula C9H20N2OS2 and a molecular weight of 236.41 g/mol. Its IUPAC name is 3-(1-methoxypropan-2-yl)-1-methyl-1-(2-methylsulfanylethyl)thiourea.

Molecular Properties

Compound Name3-(1-methoxypropan-2-yl)-1-methyl-1-(2-methylsulfanylethyl)thiourea
PubChem CID115687485
Molecular FormulaC9H20N2OS2
Molecular Weight236.41 g/mol
Exact Mass236.10
IUPAC Name3-(1-methoxypropan-2-yl)-1-methyl-1-(2-methylsulfanylethyl)thiourea
SMILESCOCC(C)NC(=S)N(C)CCSC
InChIInChI=1S/C9H20N2OS2/c1-8(7-12-3)10-9(13)11(2)5-6-14-4/h8H,5-7H2,1-4H3,(H,10,13)
InChIKeyANGKSZPJMBEQKR-UHFFFAOYSA-N
XLogP1.19
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.41
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1-methoxypropan-2-yl)-3-(4-methylsulfanylbutan-2-yl)thiourea
CID 115635665
1-(2-methoxyethyl)-3-(1-methoxypropan-2-yl)-1-(3-methoxypropyl)thiourea
CID 113225530
3-(1-methoxypropan-2-yl)-1-methyl-1-pentan-2-ylthiourea
CID 115580720
3-(1-methoxypropan-2-yl)-1-methyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiourea
CID 116508868
3-(1-methoxypropan-2-yl)-1-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 115570922
3-(1-methoxypropan-2-yl)-1-methyl-1-(1,3-thiazol-4-ylmethyl)thiourea
CID 47950516
1-(4-fluorophenyl)-3-(1-methoxypropan-2-yl)-1-methylthiourea
CID 115587822
N-(1-methoxypropan-2-yl)-4-methylsulfanylbutan-2-amine
CID 115663828
3-[1-methoxypropan-2-ylcarbamoyl(methyl)amino]propanoic acid
CID 61181719
1-(1-methoxypropan-2-yl)-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111769816
2-[2-hydroxyethyl(methyl)amino]-N-(1-methoxypropan-2-yl)acetamide
CID 60683894
1-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine
CID 43180595

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxypropan-2-yl)-1-methyl-1-(2-methylsulfanylethyl)thiourea?
The IUPAC name of 3-(1-methoxypropan-2-yl)-1-methyl-1-(2-methylsulfanylethyl)thiourea (CID 115687485) is 3-(1-methoxypropan-2-yl)-1-methyl-1-(2-methylsulfanylethyl)thiourea.
What is the SMILES notation for 3-(1-methoxypropan-2-yl)-1-methyl-1-(2-methylsulfanylethyl)thiourea?
The canonical SMILES for 3-(1-methoxypropan-2-yl)-1-methyl-1-(2-methylsulfanylethyl)thiourea is COCC(C)NC(=S)N(C)CCSC.
What is the InChIKey of 3-(1-methoxypropan-2-yl)-1-methyl-1-(2-methylsulfanylethyl)thiourea?
The InChIKey is ANGKSZPJMBEQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS2/c1-8(7-12-3)10-9(13)11(2)5-6-14-4/h8H,5-7H2,1-4H3,(H,10,13).
What are the key properties of 3-(1-methoxypropan-2-yl)-1-methyl-1-(2-methylsulfanylethyl)thiourea?
3-(1-methoxypropan-2-yl)-1-methyl-1-(2-methylsulfanylethyl)thiourea has a molecular weight of 236.41 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxypropan-2-yl)-1-methyl-1-(2-methylsulfanylethyl)thiourea is sourced from PubChem (CID 115687485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).