3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide

C9H17N7O2S3 — CID 12881449

IUPAC3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
SMILESC/N=C(\N)Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
InChIInChI=1S/C9H17N7O2S3/c1-13-8(11)15-9-14-6(5-20-9)4-19-3-2-7(10)16-21(12,17)18/h5H,2-4H2,1H3,(H2,10,16)(H2,12,17,18)(H3,11,13,14,15)
InChIKeyGKYOBWLEENILLB-UHFFFAOYSA-N
MW351.48 g/mol
LogP-0.32
Rot. Bonds7

About 3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide

3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide (PubChem CID 12881449) has the molecular formula C9H17N7O2S3 and a molecular weight of 351.48 g/mol. Its IUPAC name is 3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide.

Molecular Properties

Compound Name3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
PubChem CID12881449
Molecular FormulaC9H17N7O2S3
Molecular Weight351.48 g/mol
Exact Mass351.06
IUPAC Name3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
SMILESC/N=C(\N)Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1
InChIInChI=1S/C9H17N7O2S3/c1-13-8(11)15-9-14-6(5-20-9)4-19-3-2-7(10)16-21(12,17)18/h5H,2-4H2,1H3,(H2,10,16)(H2,12,17,18)(H3,11,13,14,15)
InChIKeyGKYOBWLEENILLB-UHFFFAOYSA-N
XLogP-0.32
TPSA161.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The IUPAC name of 3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide (CID 12881449) is 3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide.
What is the SMILES notation for 3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The canonical SMILES for 3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide is C/N=C(\N)Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)cs1.
What is the InChIKey of 3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The InChIKey is GKYOBWLEENILLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N7O2S3/c1-13-8(11)15-9-14-6(5-20-9)4-19-3-2-7(10)16-21(12,17)18/h5H,2-4H2,1H3,(H2,10,16)(H2,12,17,18)(H3,11,13,14,15).
What are the key properties of 3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide has a molecular weight of 351.48 g/mol, XLogP of -0.32, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide is sourced from PubChem (CID 12881449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).