[N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]urea

C9H17N9OS2 — CID 20537941

IUPAC[N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]urea
SMILESC/N=C(/NCCSCc1nsc(N=C(N)N)n1)NC(N)=O
InChIInChI=1S/C9H17N9OS2/c1-13-8(17-7(12)19)14-2-3-20-4-5-15-9(21-18-5)16-6(10)11/h2-4H2,1H3,(H4,10,11,15,16,18)(H4,12,13,14,17,19)
InChIKeyWQWDGFYFWPLLFD-UHFFFAOYSA-N
MW331.43 g/mol
LogP-1.08
Rot. Bonds6

About [N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]urea

[N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]urea (PubChem CID 20537941) has the molecular formula C9H17N9OS2 and a molecular weight of 331.43 g/mol. Its IUPAC name is [N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]urea.

Molecular Properties

Compound Name[N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]urea
PubChem CID20537941
Molecular FormulaC9H17N9OS2
Molecular Weight331.43 g/mol
Exact Mass331.10
IUPAC Name[N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]urea
SMILESC/N=C(/NCCSCc1nsc(N=C(N)N)n1)NC(N)=O
InChIInChI=1S/C9H17N9OS2/c1-13-8(17-7(12)19)14-2-3-20-4-5-15-9(21-18-5)16-6(10)11/h2-4H2,1H3,(H4,10,11,15,16,18)(H4,12,13,14,17,19)
InChIKeyWQWDGFYFWPLLFD-UHFFFAOYSA-N
XLogP-1.08
TPSA169.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 5-1.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

5-[2-(2,2,2-Trifluoroethyl)guanidino]-3-[2-(2-cyano-3-methylguanidino)-ethylthiomethyl]-1,2,4-thiadiazole
CID 21298796
1-[2-[[5-(Diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methyl-3-sulfamoylguanidine
CID 13564086
3-Amino-4-{2-[(5-guanidino-1,2,4-thiadiazol-3-yl)methylthio]ethylamino}-1,2,5-thiadiazole 1-oxide
CID 20186908
1-Cyano-3-[3-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]propyl]-2-methylguanidine
CID 20537936
3-[2-(2-Cyano-3-methylguanidino)ethylthiomethyl]-5-guanidino-1,2,4-thiadiazole
CID 20537938
3-[2-(2-Cyano-3-methylguanidino)-ethylsulphinylmethyl]-5-guanidino-1,2,4-thiadiazole
CID 20537943
1-[2-[[5-(Diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylurea
CID 20537944
1-[2-[[5-(Diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine
CID 20537945
1-Cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-ethylguanidine
CID 20537946
1-Cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-(2-hydroxyethyl)guanidine
CID 20537949
2-(2-Aminoethyl)-1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
CID 20537952
3-[2-(3-Methylthioureido)ethylthiomethyl]-5-guanidino-1,2,4-thiadiazole
CID 54428626

Frequently Asked Questions

What is the IUPAC name of [N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]urea?
The IUPAC name of [N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]urea (CID 20537941) is [N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]urea.
What is the SMILES notation for [N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]urea?
The canonical SMILES for [N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]urea is C/N=C(/NCCSCc1nsc(N=C(N)N)n1)NC(N)=O.
What is the InChIKey of [N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]urea?
The InChIKey is WQWDGFYFWPLLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N9OS2/c1-13-8(17-7(12)19)14-2-3-20-4-5-15-9(21-18-5)16-6(10)11/h2-4H2,1H3,(H4,10,11,15,16,18)(H4,12,13,14,17,19).
What are the key properties of [N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]urea?
[N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]urea has a molecular weight of 331.43 g/mol, XLogP of -1.08, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]urea is sourced from PubChem (CID 20537941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).