1-(2-amino-2-sulfanylideneethyl)-3,3-dimethyl-1-propylurea

C8H17N3OS — CID 79154517

IUPAC1-(2-amino-2-sulfanylideneethyl)-3,3-dimethyl-1-propylurea
SMILESCCCN(CC(N)=S)C(=O)N(C)C
InChIInChI=1S/C8H17N3OS/c1-4-5-11(6-7(9)13)8(12)10(2)3/h4-6H2,1-3H3,(H2,9,13)
InChIKeyJLBOFQZVWPDOPM-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.67
Rot. Bonds4

About 1-(2-amino-2-sulfanylideneethyl)-3,3-dimethyl-1-propylurea

1-(2-amino-2-sulfanylideneethyl)-3,3-dimethyl-1-propylurea (PubChem CID 79154517) has the molecular formula C8H17N3OS and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-(2-amino-2-sulfanylideneethyl)-3,3-dimethyl-1-propylurea.

Molecular Properties

Compound Name1-(2-amino-2-sulfanylideneethyl)-3,3-dimethyl-1-propylurea
PubChem CID79154517
Molecular FormulaC8H17N3OS
Molecular Weight203.31 g/mol
Exact Mass203.11
IUPAC Name1-(2-amino-2-sulfanylideneethyl)-3,3-dimethyl-1-propylurea
SMILESCCCN(CC(N)=S)C(=O)N(C)C
InChIInChI=1S/C8H17N3OS/c1-4-5-11(6-7(9)13)8(12)10(2)3/h4-6H2,1-3H3,(H2,9,13)
InChIKeyJLBOFQZVWPDOPM-UHFFFAOYSA-N
XLogP0.67
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-sulfanylideneethyl)-3,3-dimethyl-1-propylurea?
The IUPAC name of 1-(2-amino-2-sulfanylideneethyl)-3,3-dimethyl-1-propylurea (CID 79154517) is 1-(2-amino-2-sulfanylideneethyl)-3,3-dimethyl-1-propylurea.
What is the SMILES notation for 1-(2-amino-2-sulfanylideneethyl)-3,3-dimethyl-1-propylurea?
The canonical SMILES for 1-(2-amino-2-sulfanylideneethyl)-3,3-dimethyl-1-propylurea is CCCN(CC(N)=S)C(=O)N(C)C.
What is the InChIKey of 1-(2-amino-2-sulfanylideneethyl)-3,3-dimethyl-1-propylurea?
The InChIKey is JLBOFQZVWPDOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3OS/c1-4-5-11(6-7(9)13)8(12)10(2)3/h4-6H2,1-3H3,(H2,9,13).
What are the key properties of 1-(2-amino-2-sulfanylideneethyl)-3,3-dimethyl-1-propylurea?
1-(2-amino-2-sulfanylideneethyl)-3,3-dimethyl-1-propylurea has a molecular weight of 203.31 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-sulfanylideneethyl)-3,3-dimethyl-1-propylurea is sourced from PubChem (CID 79154517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).