2-(diaminomethylideneamino)-4-sulfanylbutanamide

C5H12N4OS — CID 89299853

IUPAC2-(diaminomethylideneamino)-4-sulfanylbutanamide
SMILESNC(=O)C(CCS)N=C(N)N
InChIInChI=1S/C5H12N4OS/c6-4(10)3(1-2-11)9-5(7)8/h3,11H,1-2H2,(H2,6,10)(H4,7,8,9)
InChIKeyLODHGBQWDZDDFC-UHFFFAOYSA-N
MW176.25 g/mol
LogP-1.57
Rot. Bonds4

About 2-(diaminomethylideneamino)-4-sulfanylbutanamide

2-(diaminomethylideneamino)-4-sulfanylbutanamide (PubChem CID 89299853) has the molecular formula C5H12N4OS and a molecular weight of 176.25 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-4-sulfanylbutanamide.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-4-sulfanylbutanamide
PubChem CID89299853
Molecular FormulaC5H12N4OS
Molecular Weight176.25 g/mol
Exact Mass176.07
IUPAC Name2-(diaminomethylideneamino)-4-sulfanylbutanamide
SMILESNC(=O)C(CCS)N=C(N)N
InChIInChI=1S/C5H12N4OS/c6-4(10)3(1-2-11)9-5(7)8/h3,11H,1-2H2,(H2,6,10)(H4,7,8,9)
InChIKeyLODHGBQWDZDDFC-UHFFFAOYSA-N
XLogP-1.57
TPSA107.49 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.25
LogP ≤ 5-1.57
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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)-4-sulfanylbutanamide?
The IUPAC name of 2-(diaminomethylideneamino)-4-sulfanylbutanamide (CID 89299853) is 2-(diaminomethylideneamino)-4-sulfanylbutanamide.
What is the SMILES notation for 2-(diaminomethylideneamino)-4-sulfanylbutanamide?
The canonical SMILES for 2-(diaminomethylideneamino)-4-sulfanylbutanamide is NC(=O)C(CCS)N=C(N)N.
What is the InChIKey of 2-(diaminomethylideneamino)-4-sulfanylbutanamide?
The InChIKey is LODHGBQWDZDDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N4OS/c6-4(10)3(1-2-11)9-5(7)8/h3,11H,1-2H2,(H2,6,10)(H4,7,8,9).
What are the key properties of 2-(diaminomethylideneamino)-4-sulfanylbutanamide?
2-(diaminomethylideneamino)-4-sulfanylbutanamide has a molecular weight of 176.25 g/mol, XLogP of -1.57, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-4-sulfanylbutanamide is sourced from PubChem (CID 89299853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).