1-amino-3-(2-methyl-3-methylsulfanylpropyl)urea

C6H15N3OS — CID 63958591

IUPAC1-amino-3-(2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)CNC(=O)NN
InChIInChI=1S/C6H15N3OS/c1-5(4-11-2)3-8-6(10)9-7/h5H,3-4,7H2,1-2H3,(H2,8,9,10)
InChIKeyZMNYGTHDEZEJDV-UHFFFAOYSA-N
MW177.27 g/mol
LogP0.16
Rot. Bonds4

About 1-amino-3-(2-methyl-3-methylsulfanylpropyl)urea

1-amino-3-(2-methyl-3-methylsulfanylpropyl)urea (PubChem CID 63958591) has the molecular formula C6H15N3OS and a molecular weight of 177.27 g/mol. Its IUPAC name is 1-amino-3-(2-methyl-3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-amino-3-(2-methyl-3-methylsulfanylpropyl)urea
PubChem CID63958591
Molecular FormulaC6H15N3OS
Molecular Weight177.27 g/mol
Exact Mass177.09
IUPAC Name1-amino-3-(2-methyl-3-methylsulfanylpropyl)urea
SMILESCSCC(C)CNC(=O)NN
InChIInChI=1S/C6H15N3OS/c1-5(4-11-2)3-8-6(10)9-7/h5H,3-4,7H2,1-2H3,(H2,8,9,10)
InChIKeyZMNYGTHDEZEJDV-UHFFFAOYSA-N
XLogP0.16
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-methyl-3-methylsulfanylpropyl)urea?
The IUPAC name of 1-amino-3-(2-methyl-3-methylsulfanylpropyl)urea (CID 63958591) is 1-amino-3-(2-methyl-3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-amino-3-(2-methyl-3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-amino-3-(2-methyl-3-methylsulfanylpropyl)urea is CSCC(C)CNC(=O)NN.
What is the InChIKey of 1-amino-3-(2-methyl-3-methylsulfanylpropyl)urea?
The InChIKey is ZMNYGTHDEZEJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3OS/c1-5(4-11-2)3-8-6(10)9-7/h5H,3-4,7H2,1-2H3,(H2,8,9,10).
What are the key properties of 1-amino-3-(2-methyl-3-methylsulfanylpropyl)urea?
1-amino-3-(2-methyl-3-methylsulfanylpropyl)urea has a molecular weight of 177.27 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-methyl-3-methylsulfanylpropyl)urea is sourced from PubChem (CID 63958591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).