3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid

C7H15N3O2S — CID 118362435

IUPAC3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCCN=C(N)N
InChIInChI=1S/C7H15N3O2S/c1-5(4-6(11)12)13-3-2-10-7(8)9/h5H,2-4H2,1H3,(H,11,12)(H4,8,9,10)
InChIKeyPHHJCOACZNQINO-UHFFFAOYSA-N
MW205.28 g/mol
LogP-0.14
Rot. Bonds6

About 3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid

3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid (PubChem CID 118362435) has the molecular formula C7H15N3O2S and a molecular weight of 205.28 g/mol. Its IUPAC name is 3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid
PubChem CID118362435
Molecular FormulaC7H15N3O2S
Molecular Weight205.28 g/mol
Exact Mass205.09
IUPAC Name3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCCN=C(N)N
InChIInChI=1S/C7H15N3O2S/c1-5(4-6(11)12)13-3-2-10-7(8)9/h5H,2-4H2,1H3,(H,11,12)(H4,8,9,10)
InChIKeyPHHJCOACZNQINO-UHFFFAOYSA-N
XLogP-0.14
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(diaminomethylideneamino)ethylsulfanyl]-4-sulfanylbutanoic acid
CID 87535398
3-(2-aminoethylsulfanyl)butanoic acid
CID 61320284
3-(3-aminobutylsulfanyl)butanoic acid
CID 66232789
3-(2-nitrosoethylsulfanyl)butanamide
CID 57277581
3-[1-(diaminomethylideneamino)ethylsulfanyl]butanoic acid
CID 118327767
3-[3-(methylamino)-3-oxopropyl]sulfanylbutanoic acid
CID 66139179
3-(2-amino-2-methylpropyl)sulfanylbutanoic acid
CID 66229438
(3R)-3-amino-6-(diaminomethylideneamino)hexanoic acid
CID 54401739
2-[2-(1-amino-2-sulfanylethyl)sulfanylethyl]guanidine
CID 91280043
3-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]oxybutanoic acid
CID 174940284
17-(diaminomethylideneamino)-3-hydroxyheptadecanoic acid
CID 122554434
3-(2-aminoethyldisulfanyl)butanoic acid
CID 156762632

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid?
The IUPAC name of 3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid (CID 118362435) is 3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid?
The canonical SMILES for 3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid is CC(CC(=O)O)SCCN=C(N)N.
What is the InChIKey of 3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid?
The InChIKey is PHHJCOACZNQINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2S/c1-5(4-6(11)12)13-3-2-10-7(8)9/h5H,2-4H2,1H3,(H,11,12)(H4,8,9,10).
What are the key properties of 3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid?
3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid has a molecular weight of 205.28 g/mol, XLogP of -0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid is sourced from PubChem (CID 118362435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).