1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylguanidine

C9H15N9OS3 — CID 173416180

IUPAC1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylguanidine
SMILESC/N=C(\N)Nc1nc(CSCC/N=c2\[nH][s+]([O-])nc2N)ns1
InChIInChI=1S/C9H15N9OS3/c1-12-8(11)15-9-14-5(16-21-9)4-20-3-2-13-7-6(10)17-22(19)18-7/h2-4H2,1H3,(H2,10,17)(H,13,18)(H3,11,12,14,15,16)
InChIKeyDEDYTFCJHQSUQR-UHFFFAOYSA-N
MW361.48 g/mol
LogP-0.24
Rot. Bonds6

About 1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylguanidine

1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylguanidine (PubChem CID 173416180) has the molecular formula C9H15N9OS3 and a molecular weight of 361.48 g/mol. Its IUPAC name is 1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylguanidine
PubChem CID173416180
Molecular FormulaC9H15N9OS3
Molecular Weight361.48 g/mol
Exact Mass361.06
IUPAC Name1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylguanidine
SMILESC/N=C(\N)Nc1nc(CSCC/N=c2\[nH][s+]([O-])nc2N)ns1
InChIInChI=1S/C9H15N9OS3/c1-12-8(11)15-9-14-5(16-21-9)4-20-3-2-13-7-6(10)17-22(19)18-7/h2-4H2,1H3,(H2,10,17)(H,13,18)(H3,11,12,14,15,16)
InChIKeyDEDYTFCJHQSUQR-UHFFFAOYSA-N
XLogP-0.24
TPSA166.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-[(4-Amino-1-oxo-1,2,5-thiadiazol-3-yl)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20217065
5-[2-(2,2,2-Trifluoroethyl)guanidino]-3-[2-(3-cyano-2-methylisothioureido)ethylthiomethyl]-1,2,4-thiadiazole
CID 131712891
1-[3-[2-[(4-Amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 173406446
3-Amino-4-{2-[(5-guanidino-1,2,4-thiadiazol-3-yl)methylthio]ethylamino}-1,2,5-thiadiazole 1-oxide
CID 20186908
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-Cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-ethylguanidine
CID 20537946
1-Cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
CID 20537947
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
2-Cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methylguanidine
CID 56999556
1-[2-[[5-(Diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methyl-1-sulfanylurea
CID 57150097

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylguanidine?
The IUPAC name of 1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylguanidine (CID 173416180) is 1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylguanidine.
What is the SMILES notation for 1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylguanidine?
The canonical SMILES for 1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylguanidine is C/N=C(\N)Nc1nc(CSCC/N=c2\[nH][s+]([O-])nc2N)ns1.
What is the InChIKey of 1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylguanidine?
The InChIKey is DEDYTFCJHQSUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N9OS3/c1-12-8(11)15-9-14-5(16-21-9)4-20-3-2-13-7-6(10)17-22(19)18-7/h2-4H2,1H3,(H2,10,17)(H,13,18)(H3,11,12,14,15,16).
What are the key properties of 1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylguanidine?
1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylguanidine has a molecular weight of 361.48 g/mol, XLogP of -0.24, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylguanidine is sourced from PubChem (CID 173416180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).