2-[3-(diaminomethylideneamino)butylsulfanyl]acetic acid

C7H15N3O2S — CID 118327861

IUPAC2-[3-(diaminomethylideneamino)butylsulfanyl]acetic acid
SMILESCC(CCSCC(=O)O)N=C(N)N
InChIInChI=1S/C7H15N3O2S/c1-5(10-7(8)9)2-3-13-4-6(11)12/h5H,2-4H2,1H3,(H,11,12)(H4,8,9,10)
InChIKeyLVSPBJWQMIFLNV-UHFFFAOYSA-N
MW205.28 g/mol
LogP-0.14
Rot. Bonds6

About 2-[3-(diaminomethylideneamino)butylsulfanyl]acetic acid

2-[3-(diaminomethylideneamino)butylsulfanyl]acetic acid (PubChem CID 118327861) has the molecular formula C7H15N3O2S and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-[3-(diaminomethylideneamino)butylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[3-(diaminomethylideneamino)butylsulfanyl]acetic acid
PubChem CID118327861
Molecular FormulaC7H15N3O2S
Molecular Weight205.28 g/mol
Exact Mass205.09
IUPAC Name2-[3-(diaminomethylideneamino)butylsulfanyl]acetic acid
SMILESCC(CCSCC(=O)O)N=C(N)N
InChIInChI=1S/C7H15N3O2S/c1-5(10-7(8)9)2-3-13-4-6(11)12/h5H,2-4H2,1H3,(H,11,12)(H4,8,9,10)
InChIKeyLVSPBJWQMIFLNV-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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(diaminomethylideneamino)butylsulfanyl]acetic acid?
The IUPAC name of 2-[3-(diaminomethylideneamino)butylsulfanyl]acetic acid (CID 118327861) is 2-[3-(diaminomethylideneamino)butylsulfanyl]acetic acid.
What is the SMILES notation for 2-[3-(diaminomethylideneamino)butylsulfanyl]acetic acid?
The canonical SMILES for 2-[3-(diaminomethylideneamino)butylsulfanyl]acetic acid is CC(CCSCC(=O)O)N=C(N)N.
What is the InChIKey of 2-[3-(diaminomethylideneamino)butylsulfanyl]acetic acid?
The InChIKey is LVSPBJWQMIFLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2S/c1-5(10-7(8)9)2-3-13-4-6(11)12/h5H,2-4H2,1H3,(H,11,12)(H4,8,9,10).
What are the key properties of 2-[3-(diaminomethylideneamino)butylsulfanyl]acetic acid?
2-[3-(diaminomethylideneamino)butylsulfanyl]acetic 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 2-[3-(diaminomethylideneamino)butylsulfanyl]acetic acid is sourced from PubChem (CID 118327861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).