3-[2-(diaminomethylideneamino)ethylsulfanyl]-4-sulfanylbutanoic acid

C7H15N3O2S2 — CID 87535398

IUPAC3-[2-(diaminomethylideneamino)ethylsulfanyl]-4-sulfanylbutanoic acid
SMILESNC(N)=NCCSC(CS)CC(=O)O
InChIInChI=1S/C7H15N3O2S2/c8-7(9)10-1-2-14-5(4-13)3-6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)
InChIKeyZFKGLKGQGZFPPL-UHFFFAOYSA-N
MW237.35 g/mol
LogP-0.23
Rot. Bonds7

About 3-[2-(diaminomethylideneamino)ethylsulfanyl]-4-sulfanylbutanoic acid

3-[2-(diaminomethylideneamino)ethylsulfanyl]-4-sulfanylbutanoic acid (PubChem CID 87535398) has the molecular formula C7H15N3O2S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-[2-(diaminomethylideneamino)ethylsulfanyl]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name3-[2-(diaminomethylideneamino)ethylsulfanyl]-4-sulfanylbutanoic acid
PubChem CID87535398
Molecular FormulaC7H15N3O2S2
Molecular Weight237.35 g/mol
Exact Mass237.06
IUPAC Name3-[2-(diaminomethylideneamino)ethylsulfanyl]-4-sulfanylbutanoic acid
SMILESNC(N)=NCCSC(CS)CC(=O)O
InChIInChI=1S/C7H15N3O2S2/c8-7(9)10-1-2-14-5(4-13)3-6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)
InChIKeyZFKGLKGQGZFPPL-UHFFFAOYSA-N
XLogP-0.23
TPSA101.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid
CID 118362435
2-[2-(1-amino-2-sulfanylethyl)sulfanylethyl]guanidine
CID 91280043
(2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid
CID 87452951
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18248182
2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18219766
(3R)-3-amino-6-(diaminomethylideneamino)hexanoic acid
CID 54401739
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18241792
3-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
CID 18310704
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18246988
2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18255724
3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18241733
17-(diaminomethylideneamino)-3-hydroxyheptadecanoic acid
CID 122554434

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diaminomethylideneamino)ethylsulfanyl]-4-sulfanylbutanoic acid?
The IUPAC name of 3-[2-(diaminomethylideneamino)ethylsulfanyl]-4-sulfanylbutanoic acid (CID 87535398) is 3-[2-(diaminomethylideneamino)ethylsulfanyl]-4-sulfanylbutanoic acid.
What is the SMILES notation for 3-[2-(diaminomethylideneamino)ethylsulfanyl]-4-sulfanylbutanoic acid?
The canonical SMILES for 3-[2-(diaminomethylideneamino)ethylsulfanyl]-4-sulfanylbutanoic acid is NC(N)=NCCSC(CS)CC(=O)O.
What is the InChIKey of 3-[2-(diaminomethylideneamino)ethylsulfanyl]-4-sulfanylbutanoic acid?
The InChIKey is ZFKGLKGQGZFPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2S2/c8-7(9)10-1-2-14-5(4-13)3-6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10).
What are the key properties of 3-[2-(diaminomethylideneamino)ethylsulfanyl]-4-sulfanylbutanoic acid?
3-[2-(diaminomethylideneamino)ethylsulfanyl]-4-sulfanylbutanoic acid has a molecular weight of 237.35 g/mol, XLogP of -0.23, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diaminomethylideneamino)ethylsulfanyl]-4-sulfanylbutanoic acid is sourced from PubChem (CID 87535398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).