1-amino-3-methylurea;2-aminopropane-1-thiol

C5H16N4OS — CID 158222672

IUPAC1-amino-3-methylurea;2-aminopropane-1-thiol
SMILESCC(N)CS.CNC(=O)NN
InChIInChI=1S/C3H9NS.C2H7N3O/c1-3(4)2-5;1-4-2(6)5-3/h3,5H,2,4H2,1H3;3H2,1H3,(H2,4,5,6)
InChIKeyGDKVWGLBKPIQLI-UHFFFAOYSA-N
MW180.28 g/mol
LogP-0.95
Rot. Bonds1

About 1-amino-3-methylurea;2-aminopropane-1-thiol

1-amino-3-methylurea;2-aminopropane-1-thiol (PubChem CID 158222672) has the molecular formula C5H16N4OS and a molecular weight of 180.28 g/mol. Its IUPAC name is 1-amino-3-methylurea;2-aminopropane-1-thiol.

Molecular Properties

Compound Name1-amino-3-methylurea;2-aminopropane-1-thiol
PubChem CID158222672
Molecular FormulaC5H16N4OS
Molecular Weight180.28 g/mol
Exact Mass180.10
IUPAC Name1-amino-3-methylurea;2-aminopropane-1-thiol
SMILESCC(N)CS.CNC(=O)NN
InChIInChI=1S/C3H9NS.C2H7N3O/c1-3(4)2-5;1-4-2(6)5-3/h3,5H,2,4H2,1H3;3H2,1H3,(H2,4,5,6)
InChIKeyGDKVWGLBKPIQLI-UHFFFAOYSA-N
XLogP-0.95
TPSA93.17 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 5-0.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-aminoethyl)-3-methylurea
CID 89495208
N,2-dimethyl-3-sulfanylpropanamide
CID 13075016
(3R)-3-amino-N-methylbutanamide;hydrochloride
CID 87931451
1-amino-3-(4-methylpentyl)urea
CID 63004667
1,3-dimethylurea
CID 163366790
1,3-dimethylurea
CID 7293
pentane-2,4-dione;propane-1,2-diamine
CID 88814334
2-(2-aminopropylamino)-3-sulfanylpropanoic acid
CID 23341045
1-amino-3-(3-methyl-2-oxobutyl)urea
CID 163254583
1-amino-3-methylurea;cyclohexanecarboxylic acid
CID 142057022
(2R)-2-[(2-aminoacetyl)amino]-N-methyl-3-sulfanylpropanamide
CID 154978208
magnesium 1,3-diaminourea
CID 22123853

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-methylurea;2-aminopropane-1-thiol?
The IUPAC name of 1-amino-3-methylurea;2-aminopropane-1-thiol (CID 158222672) is 1-amino-3-methylurea;2-aminopropane-1-thiol.
What is the SMILES notation for 1-amino-3-methylurea;2-aminopropane-1-thiol?
The canonical SMILES for 1-amino-3-methylurea;2-aminopropane-1-thiol is CC(N)CS.CNC(=O)NN.
What is the InChIKey of 1-amino-3-methylurea;2-aminopropane-1-thiol?
The InChIKey is GDKVWGLBKPIQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9NS.C2H7N3O/c1-3(4)2-5;1-4-2(6)5-3/h3,5H,2,4H2,1H3;3H2,1H3,(H2,4,5,6).
What are the key properties of 1-amino-3-methylurea;2-aminopropane-1-thiol?
1-amino-3-methylurea;2-aminopropane-1-thiol has a molecular weight of 180.28 g/mol, XLogP of -0.95, 1 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-methylurea;2-aminopropane-1-thiol is sourced from PubChem (CID 158222672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).