2-(diaminomethylideneamino)-4-[[(3Z)-3-(sulfinatohydrazinylidene)butyl]sulfanylmethyl]-1,3-thiazole

C9H15N6O2S3- — CID 172938834

IUPAC2-(diaminomethylideneamino)-4-[[(3Z)-3-(sulfinatohydrazinylidene)butyl]sulfanylmethyl]-1,3-thiazole
SMILESC/C(CCSCc1csc(N=C(N)N)n1)=N/NS(=O)[O-]
InChIInChI=1S/C9H16N6O2S3/c1-6(14-15-20(16)17)2-3-18-4-7-5-19-9(12-7)13-8(10)11/h5,15H,2-4H2,1H3,(H,16,17)(H4,10,11,12,13)/p-1/b14-6-
InChIKeyFMYSWDHDHYYTPR-NSIKDUERSA-M
MW335.46 g/mol
LogP0.43
Rot. Bonds8

About 2-(diaminomethylideneamino)-4-[[(3Z)-3-(sulfinatohydrazinylidene)butyl]sulfanylmethyl]-1,3-thiazole

2-(diaminomethylideneamino)-4-[[(3Z)-3-(sulfinatohydrazinylidene)butyl]sulfanylmethyl]-1,3-thiazole (PubChem CID 172938834) has the molecular formula C9H15N6O2S3- and a molecular weight of 335.46 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-4-[[(3Z)-3-(sulfinatohydrazinylidene)butyl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-4-[[(3Z)-3-(sulfinatohydrazinylidene)butyl]sulfanylmethyl]-1,3-thiazole
PubChem CID172938834
Molecular FormulaC9H15N6O2S3-
Molecular Weight335.46 g/mol
Exact Mass335.04
IUPAC Name2-(diaminomethylideneamino)-4-[[(3Z)-3-(sulfinatohydrazinylidene)butyl]sulfanylmethyl]-1,3-thiazole
SMILESC/C(CCSCc1csc(N=C(N)N)n1)=N/NS(=O)[O-]
InChIInChI=1S/C9H16N6O2S3/c1-6(14-15-20(16)17)2-3-18-4-7-5-19-9(12-7)13-8(10)11/h5,15H,2-4H2,1H3,(H,16,17)(H4,10,11,12,13)/p-1/b14-6-
InChIKeyFMYSWDHDHYYTPR-NSIKDUERSA-M
XLogP0.43
TPSA141.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-(diaminomethylideneamino)-4-[[3-oxo-3-(2-sulfinatohydrazinyl)propyl]sulfanylmethyl]-1,3-thiazole
CID 175114181
methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanoate
CID 12790764
2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethylazanium
CID 4192536
N-acetyl-N-[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidoyl]acetamide
CID 150149309
N'-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]methanimidamide;hydrochloride
CID 88621736
2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine
CID 70458329
(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 56652724
2-[4-[2-(1,1-dioxo-4H-1,2,4,6-thiatriazin-3-yl)ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
CID 172858602
2-[4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
CID 135849588
bismuth;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylate
CID 19108549
[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl acetate
CID 13229295
1-benzyl-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]thiourea
CID 88725276

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)-4-[[(3Z)-3-(sulfinatohydrazinylidene)butyl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(diaminomethylideneamino)-4-[[(3Z)-3-(sulfinatohydrazinylidene)butyl]sulfanylmethyl]-1,3-thiazole (CID 172938834) is 2-(diaminomethylideneamino)-4-[[(3Z)-3-(sulfinatohydrazinylidene)butyl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(diaminomethylideneamino)-4-[[(3Z)-3-(sulfinatohydrazinylidene)butyl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(diaminomethylideneamino)-4-[[(3Z)-3-(sulfinatohydrazinylidene)butyl]sulfanylmethyl]-1,3-thiazole is C/C(CCSCc1csc(N=C(N)N)n1)=N/NS(=O)[O-].
What is the InChIKey of 2-(diaminomethylideneamino)-4-[[(3Z)-3-(sulfinatohydrazinylidene)butyl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is FMYSWDHDHYYTPR-NSIKDUERSA-M. The full InChI is InChI=1S/C9H16N6O2S3/c1-6(14-15-20(16)17)2-3-18-4-7-5-19-9(12-7)13-8(10)11/h5,15H,2-4H2,1H3,(H,16,17)(H4,10,11,12,13)/p-1/b14-6-.
What are the key properties of 2-(diaminomethylideneamino)-4-[[(3Z)-3-(sulfinatohydrazinylidene)butyl]sulfanylmethyl]-1,3-thiazole?
2-(diaminomethylideneamino)-4-[[(3Z)-3-(sulfinatohydrazinylidene)butyl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 335.46 g/mol, XLogP of 0.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-4-[[(3Z)-3-(sulfinatohydrazinylidene)butyl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 172938834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).