4-(diaminomethylideneamino)-2-(sulfanylmethyl)pentanethioic S-acid

C7H15N3OS2 — CID 21120256

IUPAC4-(diaminomethylideneamino)-2-(sulfanylmethyl)pentanethioic S-acid
SMILESCC(CC(CS)C(=O)S)N=C(N)N
InChIInChI=1S/C7H15N3OS2/c1-4(10-7(8)9)2-5(3-12)6(11)13/h4-5,12H,2-3H2,1H3,(H,11,13)(H4,8,9,10)
InChIKeyWSUFLMTVPZORDB-UHFFFAOYSA-N
MW221.35 g/mol
LogP0.04
Rot. Bonds5

About 4-(diaminomethylideneamino)-2-(sulfanylmethyl)pentanethioic S-acid

4-(diaminomethylideneamino)-2-(sulfanylmethyl)pentanethioic S-acid (PubChem CID 21120256) has the molecular formula C7H15N3OS2 and a molecular weight of 221.35 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-2-(sulfanylmethyl)pentanethioic S-acid.

Molecular Properties

Compound Name4-(diaminomethylideneamino)-2-(sulfanylmethyl)pentanethioic S-acid
PubChem CID21120256
Molecular FormulaC7H15N3OS2
Molecular Weight221.35 g/mol
Exact Mass221.07
IUPAC Name4-(diaminomethylideneamino)-2-(sulfanylmethyl)pentanethioic S-acid
SMILESCC(CC(CS)C(=O)S)N=C(N)N
InChIInChI=1S/C7H15N3OS2/c1-4(10-7(8)9)2-5(3-12)6(11)13/h4-5,12H,2-3H2,1H3,(H,11,13)(H4,8,9,10)
InChIKeyWSUFLMTVPZORDB-UHFFFAOYSA-N
XLogP0.04
TPSA81.47 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(diaminomethylideneamino)propyl]butanedioic acid
CID 118327981
3-(diaminomethylideneamino)-2-methylbutanethioic S-acid
CID 87836161
2-[(2S)-pentan-2-yl]guanidine
CID 94416084
2-(diaminomethylideneamino)propanoic acid;hydrate
CID 141309019
2-[1,2-bis(sulfanyl)ethyl]guanidine
CID 91116888
4-sulfanyl-2-(sulfanylmethyl)hexanamide
CID 90740690
bis(carbamothioic S-acid);bis(2-methylpropane);propane
CID 173455372
2-[3-(diaminomethylideneamino)butylsulfanyl]acetic acid
CID 118327861
2-(diaminomethylideneamino)-4-sulfanylbutanamide
CID 89299853
2-(1-hydroxy-3-methylbutan-2-yl)guanidine
CID 59851371
[2-(diaminomethylideneamino)-3-methylpentanoyl] sulfite
CID 174396611
(2S,5R)-5-amino-4-oxo-6-sulfanyl-2-(sulfanylmethyl)hexanamide
CID 158260312

Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)-2-(sulfanylmethyl)pentanethioic S-acid?
The IUPAC name of 4-(diaminomethylideneamino)-2-(sulfanylmethyl)pentanethioic S-acid (CID 21120256) is 4-(diaminomethylideneamino)-2-(sulfanylmethyl)pentanethioic S-acid.
What is the SMILES notation for 4-(diaminomethylideneamino)-2-(sulfanylmethyl)pentanethioic S-acid?
The canonical SMILES for 4-(diaminomethylideneamino)-2-(sulfanylmethyl)pentanethioic S-acid is CC(CC(CS)C(=O)S)N=C(N)N.
What is the InChIKey of 4-(diaminomethylideneamino)-2-(sulfanylmethyl)pentanethioic S-acid?
The InChIKey is WSUFLMTVPZORDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3OS2/c1-4(10-7(8)9)2-5(3-12)6(11)13/h4-5,12H,2-3H2,1H3,(H,11,13)(H4,8,9,10).
What are the key properties of 4-(diaminomethylideneamino)-2-(sulfanylmethyl)pentanethioic S-acid?
4-(diaminomethylideneamino)-2-(sulfanylmethyl)pentanethioic S-acid has a molecular weight of 221.35 g/mol, XLogP of 0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)-2-(sulfanylmethyl)pentanethioic S-acid is sourced from PubChem (CID 21120256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).