4-[(diaminomethylideneamino)methylsulfanyl]pentanoic acid

C7H15N3O2S — CID 118327809

IUPAC4-[(diaminomethylideneamino)methylsulfanyl]pentanoic acid
SMILESCC(CCC(=O)O)SCN=C(N)N
InChIInChI=1S/C7H15N3O2S/c1-5(2-3-6(11)12)13-4-10-7(8)9/h5H,2-4H2,1H3,(H,11,12)(H4,8,9,10)
InChIKeyQWBKYVOLIRGHPZ-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.20
Rot. Bonds6

About 4-[(diaminomethylideneamino)methylsulfanyl]pentanoic acid

4-[(diaminomethylideneamino)methylsulfanyl]pentanoic acid (PubChem CID 118327809) has the molecular formula C7H15N3O2S and a molecular weight of 205.28 g/mol. Its IUPAC name is 4-[(diaminomethylideneamino)methylsulfanyl]pentanoic acid.

Molecular Properties

Compound Name4-[(diaminomethylideneamino)methylsulfanyl]pentanoic acid
PubChem CID118327809
Molecular FormulaC7H15N3O2S
Molecular Weight205.28 g/mol
Exact Mass205.09
IUPAC Name4-[(diaminomethylideneamino)methylsulfanyl]pentanoic acid
SMILESCC(CCC(=O)O)SCN=C(N)N
InChIInChI=1S/C7H15N3O2S/c1-5(2-3-6(11)12)13-4-10-7(8)9/h5H,2-4H2,1H3,(H,11,12)(H4,8,9,10)
InChIKeyQWBKYVOLIRGHPZ-UHFFFAOYSA-N
XLogP0.20
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 ≤ 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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Frequently Asked Questions

What is the IUPAC name of 4-[(diaminomethylideneamino)methylsulfanyl]pentanoic acid?
The IUPAC name of 4-[(diaminomethylideneamino)methylsulfanyl]pentanoic acid (CID 118327809) is 4-[(diaminomethylideneamino)methylsulfanyl]pentanoic acid.
What is the SMILES notation for 4-[(diaminomethylideneamino)methylsulfanyl]pentanoic acid?
The canonical SMILES for 4-[(diaminomethylideneamino)methylsulfanyl]pentanoic acid is CC(CCC(=O)O)SCN=C(N)N.
What is the InChIKey of 4-[(diaminomethylideneamino)methylsulfanyl]pentanoic acid?
The InChIKey is QWBKYVOLIRGHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2S/c1-5(2-3-6(11)12)13-4-10-7(8)9/h5H,2-4H2,1H3,(H,11,12)(H4,8,9,10).
What are the key properties of 4-[(diaminomethylideneamino)methylsulfanyl]pentanoic acid?
4-[(diaminomethylideneamino)methylsulfanyl]pentanoic acid has a molecular weight of 205.28 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(diaminomethylideneamino)methylsulfanyl]pentanoic acid is sourced from PubChem (CID 118327809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).