N'-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-N-ethylsulfonylmethanimidamide

C11H15N7O2S3 — CID 18953819

IUPACN'-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-N-ethylsulfonylmethanimidamide
SMILESCCS(=O)(=O)N/C=N/Cc1nc(-c2csc(N=C(N)N)n2)cs1
InChIInChI=1S/C11H15N7O2S3/c1-2-23(19,20)15-6-14-3-9-16-7(4-21-9)8-5-22-11(17-8)18-10(12)13/h4-6H,2-3H2,1H3,(H,14,15)(H4,12,13,17,18)
InChIKeyXONDYMGQTAHSMG-UHFFFAOYSA-N
MW373.49 g/mol
LogP0.64
Rot. Bonds7

About N'-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-N-ethylsulfonylmethanimidamide

N'-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-N-ethylsulfonylmethanimidamide (PubChem CID 18953819) has the molecular formula C11H15N7O2S3 and a molecular weight of 373.49 g/mol. Its IUPAC name is N'-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-N-ethylsulfonylmethanimidamide.

Molecular Properties

Compound NameN'-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-N-ethylsulfonylmethanimidamide
PubChem CID18953819
Molecular FormulaC11H15N7O2S3
Molecular Weight373.49 g/mol
Exact Mass373.04
IUPAC NameN'-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-N-ethylsulfonylmethanimidamide
SMILESCCS(=O)(=O)N/C=N/Cc1nc(-c2csc(N=C(N)N)n2)cs1
InChIInChI=1S/C11H15N7O2S3/c1-2-23(19,20)15-6-14-3-9-16-7(4-21-9)8-5-22-11(17-8)18-10(12)13/h4-6H,2-3H2,1H3,(H,14,15)(H4,12,13,17,18)
InChIKeyXONDYMGQTAHSMG-UHFFFAOYSA-N
XLogP0.64
TPSA148.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 N'-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-N-ethylsulfonylmethanimidamide?
The IUPAC name of N'-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-N-ethylsulfonylmethanimidamide (CID 18953819) is N'-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-N-ethylsulfonylmethanimidamide.
What is the SMILES notation for N'-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-N-ethylsulfonylmethanimidamide?
The canonical SMILES for N'-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-N-ethylsulfonylmethanimidamide is CCS(=O)(=O)N/C=N/Cc1nc(-c2csc(N=C(N)N)n2)cs1.
What is the InChIKey of N'-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-N-ethylsulfonylmethanimidamide?
The InChIKey is XONDYMGQTAHSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O2S3/c1-2-23(19,20)15-6-14-3-9-16-7(4-21-9)8-5-22-11(17-8)18-10(12)13/h4-6H,2-3H2,1H3,(H,14,15)(H4,12,13,17,18).
What are the key properties of N'-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-N-ethylsulfonylmethanimidamide?
N'-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-N-ethylsulfonylmethanimidamide has a molecular weight of 373.49 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-N-ethylsulfonylmethanimidamide is sourced from PubChem (CID 18953819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).