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

C9H14N4O2S2 — CID 12790764

IUPACmethyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1csc(N=C(N)N)n1
InChIInChI=1S/C9H14N4O2S2/c1-15-7(14)2-3-16-4-6-5-17-9(12-6)13-8(10)11/h5H,2-4H2,1H3,(H4,10,11,12,13)
InChIKeyLNBNICMKLBBRMB-UHFFFAOYSA-N
MW274.37 g/mol
LogP0.84
Rot. Bonds6

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

methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoate (PubChem CID 12790764) has the molecular formula C9H14N4O2S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoate
PubChem CID12790764
Molecular FormulaC9H14N4O2S2
Molecular Weight274.37 g/mol
Exact Mass274.06
IUPAC Namemethyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1csc(N=C(N)N)n1
InChIInChI=1S/C9H14N4O2S2/c1-15-7(14)2-3-16-4-6-5-17-9(12-6)13-8(10)11/h5H,2-4H2,1H3,(H4,10,11,12,13)
InChIKeyLNBNICMKLBBRMB-UHFFFAOYSA-N
XLogP0.84
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 50.84
H-Bond Donors ≤ 52
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'}

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Related Compounds

methyl 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanoate
CID 43617626
2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylazanium
CID 4192536
2-(diaminomethylideneamino)-4-[[3-oxo-3-(2-sulfinatohydrazinyl)propyl]sulfanylmethyl]-1,3-thiazole
CID 175114181
N-acetyl-N-[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidoyl]acetamide
CID 150149309
2-(diaminomethylideneamino)-4-[[(3Z)-3-(sulfinatohydrazinylidene)butyl]sulfanylmethyl]-1,3-thiazole
CID 172938834
N'-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]methanimidamide;hydrochloride
CID 88621736
(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 56652724
[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl acetate
CID 13229295
2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine
CID 70458329
N-acetyl-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide;2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide;methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate
CID 160870972
2-[4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
CID 135849588
N-amino-N-benzoyl-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide
CID 20515955

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoate (CID 12790764) is methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoate is COC(=O)CCSCc1csc(N=C(N)N)n1.
What is the InChIKey of methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoate?
The InChIKey is LNBNICMKLBBRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S2/c1-15-7(14)2-3-16-4-6-5-17-9(12-6)13-8(10)11/h5H,2-4H2,1H3,(H4,10,11,12,13).
What are the key properties of methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoate?
methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoate has a molecular weight of 274.37 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 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]propanoate is sourced from PubChem (CID 12790764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).