1-hydroxy-2-(1-methylsulfanylpropan-2-yl)guanidine

C5H13N3OS — CID 104863199

IUPAC1-hydroxy-2-(1-methylsulfanylpropan-2-yl)guanidine
SMILESCSCC(C)/N=C(\N)NO
InChIInChI=1S/C5H13N3OS/c1-4(3-10-2)7-5(6)8-9/h4,9H,3H2,1-2H3,(H3,6,7,8)
InChIKeyMBEVCVNATMXFQV-UHFFFAOYSA-N
MW163.25 g/mol
LogP0.03
Rot. Bonds3

About 1-hydroxy-2-(1-methylsulfanylpropan-2-yl)guanidine

1-hydroxy-2-(1-methylsulfanylpropan-2-yl)guanidine (PubChem CID 104863199) has the molecular formula C5H13N3OS and a molecular weight of 163.25 g/mol. Its IUPAC name is 1-hydroxy-2-(1-methylsulfanylpropan-2-yl)guanidine.

Molecular Properties

Compound Name1-hydroxy-2-(1-methylsulfanylpropan-2-yl)guanidine
PubChem CID104863199
Molecular FormulaC5H13N3OS
Molecular Weight163.25 g/mol
Exact Mass163.08
IUPAC Name1-hydroxy-2-(1-methylsulfanylpropan-2-yl)guanidine
SMILESCSCC(C)/N=C(\N)NO
InChIInChI=1S/C5H13N3OS/c1-4(3-10-2)7-5(6)8-9/h4,9H,3H2,1-2H3,(H3,6,7,8)
InChIKeyMBEVCVNATMXFQV-UHFFFAOYSA-N
XLogP0.03
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.25
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[amino-(hydroxyamino)methylidene]amino]butanamide
CID 104870512
2-(1-ethoxypropan-2-yl)-1-hydroxyguanidine
CID 62482092
1-hydroxy-2-(4-methoxybutan-2-yl)guanidine
CID 64604532
2-hexan-3-yl-1-hydroxyguanidine
CID 62483735
3-[[amino(hydrazinyl)methylidene]amino]butanamide
CID 104870450
2-[2-(dimethylamino)propyl]-1-hydroxyguanidine
CID 62483535
2-(4-hydroxybutan-2-yl)-1-propan-2-ylguanidine
CID 83177574
1-hydroxy-2-(1-pyridin-4-ylethyl)guanidine
CID 62483522
2-(methylamino)-3-methylsulfanylpropanamide
CID 54146412
2-butan-2-yl-1-prop-1-en-2-ylguanidine
CID 145461023
1-hydroxy-2-[(E)-3-methylbutylideneamino]guanidine
CID 172939717
1-hydroxy-2-(2-propan-2-yloxyethyl)guanidine
CID 104765885

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-(1-methylsulfanylpropan-2-yl)guanidine?
The IUPAC name of 1-hydroxy-2-(1-methylsulfanylpropan-2-yl)guanidine (CID 104863199) is 1-hydroxy-2-(1-methylsulfanylpropan-2-yl)guanidine.
What is the SMILES notation for 1-hydroxy-2-(1-methylsulfanylpropan-2-yl)guanidine?
The canonical SMILES for 1-hydroxy-2-(1-methylsulfanylpropan-2-yl)guanidine is CSCC(C)/N=C(\N)NO.
What is the InChIKey of 1-hydroxy-2-(1-methylsulfanylpropan-2-yl)guanidine?
The InChIKey is MBEVCVNATMXFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3OS/c1-4(3-10-2)7-5(6)8-9/h4,9H,3H2,1-2H3,(H3,6,7,8).
What are the key properties of 1-hydroxy-2-(1-methylsulfanylpropan-2-yl)guanidine?
1-hydroxy-2-(1-methylsulfanylpropan-2-yl)guanidine has a molecular weight of 163.25 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-(1-methylsulfanylpropan-2-yl)guanidine is sourced from PubChem (CID 104863199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).