1,3-dimethyl-1-(1-methylsulfanylethyl)-3-propan-2-ylurea

C9H20N2OS — CID 22093045

IUPAC1,3-dimethyl-1-(1-methylsulfanylethyl)-3-propan-2-ylurea
SMILESCSC(C)N(C)C(=O)N(C)C(C)C
InChIInChI=1S/C9H20N2OS/c1-7(2)10(4)9(12)11(5)8(3)13-6/h7-8H,1-6H3
InChIKeyUXZRCCMVIUZNMW-UHFFFAOYSA-N
MW204.34 g/mol
LogP2.09
Rot. Bonds3

About 1,3-dimethyl-1-(1-methylsulfanylethyl)-3-propan-2-ylurea

1,3-dimethyl-1-(1-methylsulfanylethyl)-3-propan-2-ylurea (PubChem CID 22093045) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is 1,3-dimethyl-1-(1-methylsulfanylethyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1,3-dimethyl-1-(1-methylsulfanylethyl)-3-propan-2-ylurea
PubChem CID22093045
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Name1,3-dimethyl-1-(1-methylsulfanylethyl)-3-propan-2-ylurea
SMILESCSC(C)N(C)C(=O)N(C)C(C)C
InChIInChI=1S/C9H20N2OS/c1-7(2)10(4)9(12)11(5)8(3)13-6/h7-8H,1-6H3
InChIKeyUXZRCCMVIUZNMW-UHFFFAOYSA-N
XLogP2.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-(1-methylsulfanylethyl)-3-propan-2-ylurea?
The IUPAC name of 1,3-dimethyl-1-(1-methylsulfanylethyl)-3-propan-2-ylurea (CID 22093045) is 1,3-dimethyl-1-(1-methylsulfanylethyl)-3-propan-2-ylurea.
What is the SMILES notation for 1,3-dimethyl-1-(1-methylsulfanylethyl)-3-propan-2-ylurea?
The canonical SMILES for 1,3-dimethyl-1-(1-methylsulfanylethyl)-3-propan-2-ylurea is CSC(C)N(C)C(=O)N(C)C(C)C.
What is the InChIKey of 1,3-dimethyl-1-(1-methylsulfanylethyl)-3-propan-2-ylurea?
The InChIKey is UXZRCCMVIUZNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-7(2)10(4)9(12)11(5)8(3)13-6/h7-8H,1-6H3.
What are the key properties of 1,3-dimethyl-1-(1-methylsulfanylethyl)-3-propan-2-ylurea?
1,3-dimethyl-1-(1-methylsulfanylethyl)-3-propan-2-ylurea has a molecular weight of 204.34 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-(1-methylsulfanylethyl)-3-propan-2-ylurea is sourced from PubChem (CID 22093045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).