2-(diaminomethylideneamino)-4-[[3-oxo-3-(2-sulfinatohydrazinyl)propyl]sulfanylmethyl]-1,3-thiazole

C8H13N6O3S3- — CID 175114181

IUPAC2-(diaminomethylideneamino)-4-[[3-oxo-3-(2-sulfinatohydrazinyl)propyl]sulfanylmethyl]-1,3-thiazole
SMILESNC(N)=Nc1nc(CSCCC(=O)NNS(=O)[O-])cs1
InChIInChI=1S/C8H14N6O3S3/c9-7(10)12-8-11-5(4-19-8)3-18-2-1-6(15)13-14-20(16)17/h4,14H,1-3H2,(H,13,15)(H,16,17)(H4,9,10,11,12)/p-1
InChIKeyPKLMIHYJNDCBIK-UHFFFAOYSA-M
MW337.43 g/mol
LogP-0.91
Rot. Bonds8

About 2-(diaminomethylideneamino)-4-[[3-oxo-3-(2-sulfinatohydrazinyl)propyl]sulfanylmethyl]-1,3-thiazole

2-(diaminomethylideneamino)-4-[[3-oxo-3-(2-sulfinatohydrazinyl)propyl]sulfanylmethyl]-1,3-thiazole (PubChem CID 175114181) has the molecular formula C8H13N6O3S3- and a molecular weight of 337.43 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-4-[[3-oxo-3-(2-sulfinatohydrazinyl)propyl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-4-[[3-oxo-3-(2-sulfinatohydrazinyl)propyl]sulfanylmethyl]-1,3-thiazole
PubChem CID175114181
Molecular FormulaC8H13N6O3S3-
Molecular Weight337.43 g/mol
Exact Mass337.02
IUPAC Name2-(diaminomethylideneamino)-4-[[3-oxo-3-(2-sulfinatohydrazinyl)propyl]sulfanylmethyl]-1,3-thiazole
SMILESNC(N)=Nc1nc(CSCCC(=O)NNS(=O)[O-])cs1
InChIInChI=1S/C8H14N6O3S3/c9-7(10)12-8-11-5(4-19-8)3-18-2-1-6(15)13-14-20(16)17/h4,14H,1-3H2,(H,13,15)(H,16,17)(H4,9,10,11,12)/p-1
InChIKeyPKLMIHYJNDCBIK-UHFFFAOYSA-M
XLogP-0.91
TPSA158.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
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-[[(3Z)-3-(sulfinatohydrazinylidene)butyl]sulfanylmethyl]-1,3-thiazole
CID 172938834
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'-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]methanimidamide;hydrochloride
CID 88621736
N-acetyl-N-[3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidoyl]acetamide
CID 150149309
(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 56652724
N-amino-N-benzoyl-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide
CID 20515955
2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-(methylsulfamoyl)guanidine
CID 70458329
(Z)-but-2-enedioic acid;1-cyano-2-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]guanidine
CID 88752112
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

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)-4-[[3-oxo-3-(2-sulfinatohydrazinyl)propyl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(diaminomethylideneamino)-4-[[3-oxo-3-(2-sulfinatohydrazinyl)propyl]sulfanylmethyl]-1,3-thiazole (CID 175114181) is 2-(diaminomethylideneamino)-4-[[3-oxo-3-(2-sulfinatohydrazinyl)propyl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(diaminomethylideneamino)-4-[[3-oxo-3-(2-sulfinatohydrazinyl)propyl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(diaminomethylideneamino)-4-[[3-oxo-3-(2-sulfinatohydrazinyl)propyl]sulfanylmethyl]-1,3-thiazole is NC(N)=Nc1nc(CSCCC(=O)NNS(=O)[O-])cs1.
What is the InChIKey of 2-(diaminomethylideneamino)-4-[[3-oxo-3-(2-sulfinatohydrazinyl)propyl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is PKLMIHYJNDCBIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14N6O3S3/c9-7(10)12-8-11-5(4-19-8)3-18-2-1-6(15)13-14-20(16)17/h4,14H,1-3H2,(H,13,15)(H,16,17)(H4,9,10,11,12)/p-1.
What are the key properties of 2-(diaminomethylideneamino)-4-[[3-oxo-3-(2-sulfinatohydrazinyl)propyl]sulfanylmethyl]-1,3-thiazole?
2-(diaminomethylideneamino)-4-[[3-oxo-3-(2-sulfinatohydrazinyl)propyl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 337.43 g/mol, XLogP of -0.91, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-4-[[3-oxo-3-(2-sulfinatohydrazinyl)propyl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 175114181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).