3-[1-(diaminomethylideneamino)ethylsulfanyl]butanoic acid

C7H15N3O2S — CID 118327767

IUPAC3-[1-(diaminomethylideneamino)ethylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SC(C)N=C(N)N
InChIInChI=1S/C7H15N3O2S/c1-4(3-6(11)12)13-5(2)10-7(8)9/h4-5H,3H2,1-2H3,(H,11,12)(H4,8,9,10)
InChIKeyYOYVBFGHZBVWHI-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.20
Rot. Bonds5

About 3-[1-(diaminomethylideneamino)ethylsulfanyl]butanoic acid

3-[1-(diaminomethylideneamino)ethylsulfanyl]butanoic acid (PubChem CID 118327767) has the molecular formula C7H15N3O2S and a molecular weight of 205.28 g/mol. Its IUPAC name is 3-[1-(diaminomethylideneamino)ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[1-(diaminomethylideneamino)ethylsulfanyl]butanoic acid
PubChem CID118327767
Molecular FormulaC7H15N3O2S
Molecular Weight205.28 g/mol
Exact Mass205.09
IUPAC Name3-[1-(diaminomethylideneamino)ethylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SC(C)N=C(N)N
InChIInChI=1S/C7H15N3O2S/c1-4(3-6(11)12)13-5(2)10-7(8)9/h4-5H,3H2,1-2H3,(H,11,12)(H4,8,9,10)
InChIKeyYOYVBFGHZBVWHI-UHFFFAOYSA-N
XLogP0.20
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.20
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'}

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Related Compounds

3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid
CID 118362435
2-[1-(hydroxymethylsulfanyl)ethyl]guanidine
CID 118327746
2-[2-(diaminomethylideneamino)propyl]butanedioic acid
CID 118327981
3-(1-cyanoethylsulfanyl)butanoic acid
CID 66137163
(3S)-3-aminobutanoic acid;hydrochloride
CID 2761505
3-(2-aminoethylsulfanyl)butanoic acid
CID 61320284
2-[1-(diaminomethylideneamino)ethylamino]acetic acid
CID 87120373
2-[3-(diaminomethylideneamino)butylsulfanyl]acetic acid
CID 118327861
3-(2-amino-2-methylpropyl)sulfanylbutanoic acid
CID 66229438
3-(2-aminoethyldisulfanyl)butanoic acid
CID 156762632
3-(3-aminobutylsulfanyl)butanoic acid
CID 66232789
hydrazine;3-methylbutanoic acid
CID 175217584

Frequently Asked Questions

What is the IUPAC name of 3-[1-(diaminomethylideneamino)ethylsulfanyl]butanoic acid?
The IUPAC name of 3-[1-(diaminomethylideneamino)ethylsulfanyl]butanoic acid (CID 118327767) is 3-[1-(diaminomethylideneamino)ethylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[1-(diaminomethylideneamino)ethylsulfanyl]butanoic acid?
The canonical SMILES for 3-[1-(diaminomethylideneamino)ethylsulfanyl]butanoic acid is CC(CC(=O)O)SC(C)N=C(N)N.
What is the InChIKey of 3-[1-(diaminomethylideneamino)ethylsulfanyl]butanoic acid?
The InChIKey is YOYVBFGHZBVWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2S/c1-4(3-6(11)12)13-5(2)10-7(8)9/h4-5H,3H2,1-2H3,(H,11,12)(H4,8,9,10).
What are the key properties of 3-[1-(diaminomethylideneamino)ethylsulfanyl]butanoic acid?
3-[1-(diaminomethylideneamino)ethylsulfanyl]butanoic acid has a molecular weight of 205.28 g/mol, XLogP of 0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(diaminomethylideneamino)ethylsulfanyl]butanoic acid is sourced from PubChem (CID 118327767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).