3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide

C8H13N5OS2 — CID 12760738

IUPAC3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide
SMILESNC(=O)CCSCc1csc(N=C(N)N)n1
InChIInChI=1S/C8H13N5OS2/c9-6(14)1-2-15-3-5-4-16-8(12-5)13-7(10)11/h4H,1-3H2,(H2,9,14)(H4,10,11,12,13)
InChIKeyBLXXXPVCYVHTQA-UHFFFAOYSA-N
MW259.36 g/mol
LogP0.16
Rot. Bonds6

About 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide

3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide (PubChem CID 12760738) has the molecular formula C8H13N5OS2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide.

Molecular Properties

Compound Name3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide
PubChem CID12760738
Molecular FormulaC8H13N5OS2
Molecular Weight259.36 g/mol
Exact Mass259.06
IUPAC Name3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide
SMILESNC(=O)CCSCc1csc(N=C(N)N)n1
InChIInChI=1S/C8H13N5OS2/c9-6(14)1-2-15-3-5-4-16-8(12-5)13-7(10)11/h4H,1-3H2,(H2,9,14)(H4,10,11,12,13)
InChIKeyBLXXXPVCYVHTQA-UHFFFAOYSA-N
XLogP0.16
TPSA120.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide?
The IUPAC name of 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide (CID 12760738) is 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide.
What is the SMILES notation for 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide?
The canonical SMILES for 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide is NC(=O)CCSCc1csc(N=C(N)N)n1.
What is the InChIKey of 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide?
The InChIKey is BLXXXPVCYVHTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5OS2/c9-6(14)1-2-15-3-5-4-16-8(12-5)13-7(10)11/h4H,1-3H2,(H2,9,14)(H4,10,11,12,13).
What are the key properties of 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide?
3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide has a molecular weight of 259.36 g/mol, XLogP of 0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide is sourced from PubChem (CID 12760738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).