1-hydroxy-2-(4-methylthiophen-3-yl)guanidine

C6H9N3OS — CID 130921020

IUPAC1-hydroxy-2-(4-methylthiophen-3-yl)guanidine
SMILESCc1cscc1/N=C(\N)NO
InChIInChI=1S/C6H9N3OS/c1-4-2-11-3-5(4)8-6(7)9-10/h2-3,10H,1H3,(H3,7,8,9)
InChIKeyNWQJCRAGNDKYHW-UHFFFAOYSA-N
MW171.23 g/mol
LogP0.98
Rot. Bonds1

About 1-hydroxy-2-(4-methylthiophen-3-yl)guanidine

1-hydroxy-2-(4-methylthiophen-3-yl)guanidine (PubChem CID 130921020) has the molecular formula C6H9N3OS and a molecular weight of 171.23 g/mol. Its IUPAC name is 1-hydroxy-2-(4-methylthiophen-3-yl)guanidine.

Molecular Properties

Compound Name1-hydroxy-2-(4-methylthiophen-3-yl)guanidine
PubChem CID130921020
Molecular FormulaC6H9N3OS
Molecular Weight171.23 g/mol
Exact Mass171.05
IUPAC Name1-hydroxy-2-(4-methylthiophen-3-yl)guanidine
SMILESCc1cscc1/N=C(\N)NO
InChIInChI=1S/C6H9N3OS/c1-4-2-11-3-5(4)8-6(7)9-10/h2-3,10H,1H3,(H3,7,8,9)
InChIKeyNWQJCRAGNDKYHW-UHFFFAOYSA-N
XLogP0.98
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.23
LogP ≤ 50.98
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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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-(4-methylthiophen-3-yl)guanidine?
The IUPAC name of 1-hydroxy-2-(4-methylthiophen-3-yl)guanidine (CID 130921020) is 1-hydroxy-2-(4-methylthiophen-3-yl)guanidine.
What is the SMILES notation for 1-hydroxy-2-(4-methylthiophen-3-yl)guanidine?
The canonical SMILES for 1-hydroxy-2-(4-methylthiophen-3-yl)guanidine is Cc1cscc1/N=C(\N)NO.
What is the InChIKey of 1-hydroxy-2-(4-methylthiophen-3-yl)guanidine?
The InChIKey is NWQJCRAGNDKYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c1-4-2-11-3-5(4)8-6(7)9-10/h2-3,10H,1H3,(H3,7,8,9).
What are the key properties of 1-hydroxy-2-(4-methylthiophen-3-yl)guanidine?
1-hydroxy-2-(4-methylthiophen-3-yl)guanidine has a molecular weight of 171.23 g/mol, XLogP of 0.98, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-(4-methylthiophen-3-yl)guanidine is sourced from PubChem (CID 130921020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).