N'-[4-[3-(hydrazinesulfonylimino)propylsulfanylmethyl]-1,3-thiazol-2-yl]ethanimidamide

C9H16N6O2S3 — CID 71094089

IUPACN'-[4-[3-(hydrazinesulfonylimino)propylsulfanylmethyl]-1,3-thiazol-2-yl]ethanimidamide
SMILESCC(N)=Nc1nc(CSCCC=NS(=O)(=O)NN)cs1
InChIInChI=1S/C9H16N6O2S3/c1-7(10)13-9-14-8(6-19-9)5-18-4-2-3-12-20(16,17)15-11/h3,6,15H,2,4-5,11H2,1H3,(H2,10,13,14)
InChIKeySMJDSDCJIWJQDW-UHFFFAOYSA-N
MW336.47 g/mol
LogP0.55
Rot. Bonds8

About N'-[4-[3-(hydrazinesulfonylimino)propylsulfanylmethyl]-1,3-thiazol-2-yl]ethanimidamide

N'-[4-[3-(hydrazinesulfonylimino)propylsulfanylmethyl]-1,3-thiazol-2-yl]ethanimidamide (PubChem CID 71094089) has the molecular formula C9H16N6O2S3 and a molecular weight of 336.47 g/mol. Its IUPAC name is N'-[4-[3-(hydrazinesulfonylimino)propylsulfanylmethyl]-1,3-thiazol-2-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[4-[3-(hydrazinesulfonylimino)propylsulfanylmethyl]-1,3-thiazol-2-yl]ethanimidamide
PubChem CID71094089
Molecular FormulaC9H16N6O2S3
Molecular Weight336.47 g/mol
Exact Mass336.05
IUPAC NameN'-[4-[3-(hydrazinesulfonylimino)propylsulfanylmethyl]-1,3-thiazol-2-yl]ethanimidamide
SMILESCC(N)=Nc1nc(CSCCC=NS(=O)(=O)NN)cs1
InChIInChI=1S/C9H16N6O2S3/c1-7(10)13-9-14-8(6-19-9)5-18-4-2-3-12-20(16,17)15-11/h3,6,15H,2,4-5,11H2,1H3,(H2,10,13,14)
InChIKeySMJDSDCJIWJQDW-UHFFFAOYSA-N
XLogP0.55
TPSA135.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoate
CID 12790764
2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine
CID 70458329
2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylazanium
CID 4192536
N'-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]methanimidamide;hydrochloride
CID 88621736
2-(diaminomethylideneamino)-4-[[(3Z)-3-(sulfinatohydrazinylidene)butyl]sulfanylmethyl]-1,3-thiazole
CID 172938834
(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 56652724
3-[[N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidoyl]sulfamoyl]benzamide
CID 110183404
N-acetyl-N-[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidoyl]acetamide
CID 150149309
2-[4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
CID 135849588
N-amino-N'-[4-[2-(methanesulfonamidomethylideneamino)ethylsulfanylmethyl]-1,3-thiazol-2-yl]methanimidamide;but-2-enedioic acid
CID 173403246
2-acetyloxybenzoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 11988382
2-(diaminomethylideneamino)-4-[[3-oxo-3-(2-sulfinatohydrazinyl)propyl]sulfanylmethyl]-1,3-thiazole
CID 175114181

Frequently Asked Questions

What is the IUPAC name of N'-[4-[3-(hydrazinesulfonylimino)propylsulfanylmethyl]-1,3-thiazol-2-yl]ethanimidamide?
The IUPAC name of N'-[4-[3-(hydrazinesulfonylimino)propylsulfanylmethyl]-1,3-thiazol-2-yl]ethanimidamide (CID 71094089) is N'-[4-[3-(hydrazinesulfonylimino)propylsulfanylmethyl]-1,3-thiazol-2-yl]ethanimidamide.
What is the SMILES notation for N'-[4-[3-(hydrazinesulfonylimino)propylsulfanylmethyl]-1,3-thiazol-2-yl]ethanimidamide?
The canonical SMILES for N'-[4-[3-(hydrazinesulfonylimino)propylsulfanylmethyl]-1,3-thiazol-2-yl]ethanimidamide is CC(N)=Nc1nc(CSCCC=NS(=O)(=O)NN)cs1.
What is the InChIKey of N'-[4-[3-(hydrazinesulfonylimino)propylsulfanylmethyl]-1,3-thiazol-2-yl]ethanimidamide?
The InChIKey is SMJDSDCJIWJQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O2S3/c1-7(10)13-9-14-8(6-19-9)5-18-4-2-3-12-20(16,17)15-11/h3,6,15H,2,4-5,11H2,1H3,(H2,10,13,14).
What are the key properties of N'-[4-[3-(hydrazinesulfonylimino)propylsulfanylmethyl]-1,3-thiazol-2-yl]ethanimidamide?
N'-[4-[3-(hydrazinesulfonylimino)propylsulfanylmethyl]-1,3-thiazol-2-yl]ethanimidamide has a molecular weight of 336.47 g/mol, XLogP of 0.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[3-(hydrazinesulfonylimino)propylsulfanylmethyl]-1,3-thiazol-2-yl]ethanimidamide is sourced from PubChem (CID 71094089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).