2-(3-hydroxybut-3-enyl)-1-(3-hydroxybut-3-enylsulfanyl)guanidine

C9H17N3O2S — CID 156544698

IUPAC2-(3-hydroxybut-3-enyl)-1-(3-hydroxybut-3-enylsulfanyl)guanidine
SMILESC=C(O)CC/N=C(\N)NSCCC(=C)O
InChIInChI=1S/C9H17N3O2S/c1-7(13)3-5-11-9(10)12-15-6-4-8(2)14/h13-14H,1-6H2,(H3,10,11,12)
InChIKeyVMHQMQMCLPYGJU-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.46
Rot. Bonds7

About 2-(3-hydroxybut-3-enyl)-1-(3-hydroxybut-3-enylsulfanyl)guanidine

2-(3-hydroxybut-3-enyl)-1-(3-hydroxybut-3-enylsulfanyl)guanidine (PubChem CID 156544698) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-(3-hydroxybut-3-enyl)-1-(3-hydroxybut-3-enylsulfanyl)guanidine.

Molecular Properties

Compound Name2-(3-hydroxybut-3-enyl)-1-(3-hydroxybut-3-enylsulfanyl)guanidine
PubChem CID156544698
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC Name2-(3-hydroxybut-3-enyl)-1-(3-hydroxybut-3-enylsulfanyl)guanidine
SMILESC=C(O)CC/N=C(\N)NSCCC(=C)O
InChIInChI=1S/C9H17N3O2S/c1-7(13)3-5-11-9(10)12-15-6-4-8(2)14/h13-14H,1-6H2,(H3,10,11,12)
InChIKeyVMHQMQMCLPYGJU-UHFFFAOYSA-N
XLogP1.46
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[amino-(2-aminoethylsulfanylamino)methylidene]amino]propanoic acid
CID 118493111
3-[[amino(hydrazinyl)methylidene]amino]propanoic acid
CID 10558754
3-[[amino-(3-carboxypropylsulfanylamino)methylidene]amino]pentanoic acid
CID 156544480
1-amino-2-[2-[[amino(hydrazinyl)methylidene]amino]ethyl]guanidine
CID 55279146
3-[[amino(ethylamino)methylidene]amino]propanamide
CID 62361753
1-chloro-2-[2-(2-hydroxyethylsulfanyl)ethyl]guanidine
CID 118327771
2-hexyl-1-(2-methylsulfanylethyl)guanidine
CID 111030352
1-cyclopropyl-2-(4-methylsulfanylbutyl)guanidine
CID 111435809
ethene;methane;2-propyl-1-(N'-propylcarbamimidoyl)guanidine;vanadium
CID 158727971
1-butan-2-yl-2-(6-methylsulfanylhexyl)guanidine
CID 110029262
1-cyclopropyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111435808
(2R)-2-amino-4-[[N'-(1-carboxypropan-2-yl)carbamimidoyl]amino]sulfanylbutanoic acid
CID 118493112

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybut-3-enyl)-1-(3-hydroxybut-3-enylsulfanyl)guanidine?
The IUPAC name of 2-(3-hydroxybut-3-enyl)-1-(3-hydroxybut-3-enylsulfanyl)guanidine (CID 156544698) is 2-(3-hydroxybut-3-enyl)-1-(3-hydroxybut-3-enylsulfanyl)guanidine.
What is the SMILES notation for 2-(3-hydroxybut-3-enyl)-1-(3-hydroxybut-3-enylsulfanyl)guanidine?
The canonical SMILES for 2-(3-hydroxybut-3-enyl)-1-(3-hydroxybut-3-enylsulfanyl)guanidine is C=C(O)CC/N=C(\N)NSCCC(=C)O.
What is the InChIKey of 2-(3-hydroxybut-3-enyl)-1-(3-hydroxybut-3-enylsulfanyl)guanidine?
The InChIKey is VMHQMQMCLPYGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-7(13)3-5-11-9(10)12-15-6-4-8(2)14/h13-14H,1-6H2,(H3,10,11,12).
What are the key properties of 2-(3-hydroxybut-3-enyl)-1-(3-hydroxybut-3-enylsulfanyl)guanidine?
2-(3-hydroxybut-3-enyl)-1-(3-hydroxybut-3-enylsulfanyl)guanidine has a molecular weight of 231.32 g/mol, XLogP of 1.46, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybut-3-enyl)-1-(3-hydroxybut-3-enylsulfanyl)guanidine is sourced from PubChem (CID 156544698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).