2-[4-[2-[[4-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]anilino]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine

C19H22N12OS4 — CID 173430155

IUPAC2-[4-[2-[[4-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]anilino]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(CSCC/N=c2\[nH][s+]([O-])nc2Nc2cccc(-c3csc(N=C(N)N)n3)c2)cs1
InChIInChI=1S/C19H22N12OS4/c20-16(21)28-18-26-12(8-34-18)7-33-5-4-24-14-15(31-36(32)30-14)25-11-3-1-2-10(6-11)13-9-35-19(27-13)29-17(22)23/h1-3,6,8-9H,4-5,7H2,(H,24,30)(H,25,31)(H4,20,21,26,28)(H4,22,23,27,29)
InChIKeyJCGCWWHYLXWKFR-UHFFFAOYSA-N
MW562.74 g/mol
LogP2.10
Rot. Bonds10

About 2-[4-[2-[[4-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]anilino]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine

2-[4-[2-[[4-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]anilino]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine (PubChem CID 173430155) has the molecular formula C19H22N12OS4 and a molecular weight of 562.74 g/mol. Its IUPAC name is 2-[4-[2-[[4-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]anilino]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[2-[[4-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]anilino]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
PubChem CID173430155
Molecular FormulaC19H22N12OS4
Molecular Weight562.74 g/mol
Exact Mass562.09
IUPAC Name2-[4-[2-[[4-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]anilino]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(CSCC/N=c2\[nH][s+]([O-])nc2Nc2cccc(-c3csc(N=C(N)N)n3)c2)cs1
InChIInChI=1S/C19H22N12OS4/c20-16(21)28-18-26-12(8-34-18)7-33-5-4-24-14-15(31-36(32)30-14)25-11-3-1-2-10(6-11)13-9-35-19(27-13)29-17(22)23/h1-3,6,8-9H,4-5,7H2,(H,24,30)(H,25,31)(H4,20,21,26,28)(H4,22,23,27,29)
InChIKeyJCGCWWHYLXWKFR-UHFFFAOYSA-N
XLogP2.10
TPSA230.71 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 52.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]anilino]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-[2-[[4-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]anilino]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine (CID 173430155) is 2-[4-[2-[[4-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]anilino]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-[2-[[4-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]anilino]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-[2-[[4-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]anilino]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine is NC(N)=Nc1nc(CSCC/N=c2\[nH][s+]([O-])nc2Nc2cccc(-c3csc(N=C(N)N)n3)c2)cs1.
What is the InChIKey of 2-[4-[2-[[4-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]anilino]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is JCGCWWHYLXWKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N12OS4/c20-16(21)28-18-26-12(8-34-18)7-33-5-4-24-14-15(31-36(32)30-14)25-11-3-1-2-10(6-11)13-9-35-19(27-13)29-17(22)23/h1-3,6,8-9H,4-5,7H2,(H,24,30)(H,25,31)(H4,20,21,26,28)(H4,22,23,27,29).
What are the key properties of 2-[4-[2-[[4-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]anilino]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
2-[4-[2-[[4-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]anilino]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 562.74 g/mol, XLogP of 2.10, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[4-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]anilino]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 173430155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).