2-[1-(hydroxymethylsulfanyl)ethyl]guanidine

C4H11N3OS — CID 118327746

IUPAC2-[1-(hydroxymethylsulfanyl)ethyl]guanidine
SMILESCC(N=C(N)N)SCO
InChIInChI=1S/C4H11N3OS/c1-3(9-2-8)7-4(5)6/h3,8H,2H2,1H3,(H4,5,6,7)
InChIKeyDHPPESSVMWFZAK-UHFFFAOYSA-N
MW149.22 g/mol
LogP-0.71
Rot. Bonds3

About 2-[1-(hydroxymethylsulfanyl)ethyl]guanidine

2-[1-(hydroxymethylsulfanyl)ethyl]guanidine (PubChem CID 118327746) has the molecular formula C4H11N3OS and a molecular weight of 149.22 g/mol. Its IUPAC name is 2-[1-(hydroxymethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[1-(hydroxymethylsulfanyl)ethyl]guanidine
PubChem CID118327746
Molecular FormulaC4H11N3OS
Molecular Weight149.22 g/mol
Exact Mass149.06
IUPAC Name2-[1-(hydroxymethylsulfanyl)ethyl]guanidine
SMILESCC(N=C(N)N)SCO
InChIInChI=1S/C4H11N3OS/c1-3(9-2-8)7-4(5)6/h3,8H,2H2,1H3,(H4,5,6,7)
InChIKeyDHPPESSVMWFZAK-UHFFFAOYSA-N
XLogP-0.71
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[1-(diaminomethylideneamino)ethylsulfanyl]butanoic acid
CID 118327767
2-(1-hydroxy-3-methylbutan-2-yl)guanidine
CID 59851371
2-(1-aminoethyl)guanidine;hydrochloride
CID 55285511
2-(2-methylpropylsulfanylmethyl)guanidine
CID 21026485
2-(1-hydroxy-4-methylpentan-2-yl)guanidine
CID 62358457
2-[(2S)-pentan-2-yl]guanidine
CID 94416084
2-nonan-5-ylguanidine
CID 88763433
2-(2-hydroxypentan-3-yl)guanidine
CID 131162693
3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid
CID 118362435
2-[3-(diaminomethylideneamino)butylsulfanyl]acetic acid
CID 118327861
2-(1-butoxyethyl)guanidine
CID 144608840
2-(1-aminooxyethyl)guanidine
CID 173251677

Frequently Asked Questions

What is the IUPAC name of 2-[1-(hydroxymethylsulfanyl)ethyl]guanidine?
The IUPAC name of 2-[1-(hydroxymethylsulfanyl)ethyl]guanidine (CID 118327746) is 2-[1-(hydroxymethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 2-[1-(hydroxymethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 2-[1-(hydroxymethylsulfanyl)ethyl]guanidine is CC(N=C(N)N)SCO.
What is the InChIKey of 2-[1-(hydroxymethylsulfanyl)ethyl]guanidine?
The InChIKey is DHPPESSVMWFZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N3OS/c1-3(9-2-8)7-4(5)6/h3,8H,2H2,1H3,(H4,5,6,7).
What are the key properties of 2-[1-(hydroxymethylsulfanyl)ethyl]guanidine?
2-[1-(hydroxymethylsulfanyl)ethyl]guanidine has a molecular weight of 149.22 g/mol, XLogP of -0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(hydroxymethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 118327746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).