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

C10H16N8OS2 — CID 173393996

IUPAC2-[4-[4-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]butyl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(CCCC/N=c2\[nH][s+]([O-])nc2N)cs1
InChIInChI=1S/C10H16N8OS2/c11-7-8(18-21(19)17-7)14-4-2-1-3-6-5-20-10(15-6)16-9(12)13/h5H,1-4H2,(H2,11,17)(H,14,18)(H4,12,13,15,16)
InChIKeyJTIJPISCQVLDLV-UHFFFAOYSA-N
MW328.43 g/mol
LogP0.00
Rot. Bonds6

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

2-[4-[4-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]butyl]-1,3-thiazol-2-yl]guanidine (PubChem CID 173393996) has the molecular formula C10H16N8OS2 and a molecular weight of 328.43 g/mol. Its IUPAC name is 2-[4-[4-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]butyl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[4-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]butyl]-1,3-thiazol-2-yl]guanidine
PubChem CID173393996
Molecular FormulaC10H16N8OS2
Molecular Weight328.43 g/mol
Exact Mass328.09
IUPAC Name2-[4-[4-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]butyl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(CCCC/N=c2\[nH][s+]([O-])nc2N)cs1
InChIInChI=1S/C10H16N8OS2/c11-7-8(18-21(19)17-7)14-4-2-1-3-6-5-20-10(15-6)16-9(12)13/h5H,1-4H2,(H2,11,17)(H,14,18)(H4,12,13,15,16)
InChIKeyJTIJPISCQVLDLV-UHFFFAOYSA-N
XLogP0.00
TPSA167.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[4-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]butyl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-[4-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]butyl]-1,3-thiazol-2-yl]guanidine (CID 173393996) is 2-[4-[4-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]butyl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-[4-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]butyl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-[4-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]butyl]-1,3-thiazol-2-yl]guanidine is NC(N)=Nc1nc(CCCC/N=c2\[nH][s+]([O-])nc2N)cs1.
What is the InChIKey of 2-[4-[4-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]butyl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is JTIJPISCQVLDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N8OS2/c11-7-8(18-21(19)17-7)14-4-2-1-3-6-5-20-10(15-6)16-9(12)13/h5H,1-4H2,(H2,11,17)(H,14,18)(H4,12,13,15,16).
What are the key properties of 2-[4-[4-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]butyl]-1,3-thiazol-2-yl]guanidine?
2-[4-[4-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]butyl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 328.43 g/mol, XLogP of 0.00, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]butyl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 173393996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).