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

C9H15N5OS2 — CID 12881442

IUPACmethyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate
SMILES[H]/N=C(/CCSCc1csc(N=C(N)N)n1)OC
InChIInChI=1S/C9H15N5OS2/c1-15-7(10)2-3-16-4-6-5-17-9(13-6)14-8(11)12/h5,10H,2-4H2,1H3,(H4,11,12,13,14)/b10-7-
InChIKeyZTEHTGMWGUKFNE-YFHOEESVSA-N
MW273.39 g/mol
LogP1.29
Rot. Bonds6

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

methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate (PubChem CID 12881442) has the molecular formula C9H15N5OS2 and a molecular weight of 273.39 g/mol. Its IUPAC name is methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate.

Molecular Properties

Compound Namemethyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate
PubChem CID12881442
Molecular FormulaC9H15N5OS2
Molecular Weight273.39 g/mol
Exact Mass273.07
IUPAC Namemethyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate
SMILES[H]/N=C(/CCSCc1csc(N=C(N)N)n1)OC
InChIInChI=1S/C9H15N5OS2/c1-15-7(10)2-3-16-4-6-5-17-9(13-6)14-8(11)12/h5,10H,2-4H2,1H3,(H4,11,12,13,14)/b10-7-
InChIKeyZTEHTGMWGUKFNE-YFHOEESVSA-N
XLogP1.29
TPSA110.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.39
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate?
The IUPAC name of methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate (CID 12881442) is methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate.
What is the SMILES notation for methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate?
The canonical SMILES for methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate is [H]/N=C(/CCSCc1csc(N=C(N)N)n1)OC.
What is the InChIKey of methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate?
The InChIKey is ZTEHTGMWGUKFNE-YFHOEESVSA-N. The full InChI is InChI=1S/C9H15N5OS2/c1-15-7(10)2-3-16-4-6-5-17-9(13-6)14-8(11)12/h5,10H,2-4H2,1H3,(H4,11,12,13,14)/b10-7-.
What are the key properties of methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate?
methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate has a molecular weight of 273.39 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate is sourced from PubChem (CID 12881442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).