N-ethyl-1-methylsulfanyl-2-nitro-N-(1,3-thiazol-2-ylmethylsulfanyl)ethenamine

C9H13N3O2S3 — CID 54409822

IUPACN-ethyl-1-methylsulfanyl-2-nitro-N-(1,3-thiazol-2-ylmethylsulfanyl)ethenamine
SMILESCCN(SCc1nccs1)C(=C[N+](=O)[O-])SC
InChIInChI=1S/C9H13N3O2S3/c1-3-11(9(15-2)6-12(13)14)17-7-8-10-4-5-16-8/h4-6H,3,7H2,1-2H3
InChIKeyVTHZATQHCCRKHR-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.05
Rot. Bonds7

About N-ethyl-1-methylsulfanyl-2-nitro-N-(1,3-thiazol-2-ylmethylsulfanyl)ethenamine

N-ethyl-1-methylsulfanyl-2-nitro-N-(1,3-thiazol-2-ylmethylsulfanyl)ethenamine (PubChem CID 54409822) has the molecular formula C9H13N3O2S3 and a molecular weight of 291.42 g/mol. Its IUPAC name is N-ethyl-1-methylsulfanyl-2-nitro-N-(1,3-thiazol-2-ylmethylsulfanyl)ethenamine.

Molecular Properties

Compound NameN-ethyl-1-methylsulfanyl-2-nitro-N-(1,3-thiazol-2-ylmethylsulfanyl)ethenamine
PubChem CID54409822
Molecular FormulaC9H13N3O2S3
Molecular Weight291.42 g/mol
Exact Mass291.02
IUPAC NameN-ethyl-1-methylsulfanyl-2-nitro-N-(1,3-thiazol-2-ylmethylsulfanyl)ethenamine
SMILESCCN(SCc1nccs1)C(=C[N+](=O)[O-])SC
InChIInChI=1S/C9H13N3O2S3/c1-3-11(9(15-2)6-12(13)14)17-7-8-10-4-5-16-8/h4-6H,3,7H2,1-2H3
InChIKeyVTHZATQHCCRKHR-UHFFFAOYSA-N
XLogP3.05
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-methylsulfanyl-2-nitro-N-(1,3-thiazol-2-ylmethylsulfanyl)ethenamine?
The IUPAC name of N-ethyl-1-methylsulfanyl-2-nitro-N-(1,3-thiazol-2-ylmethylsulfanyl)ethenamine (CID 54409822) is N-ethyl-1-methylsulfanyl-2-nitro-N-(1,3-thiazol-2-ylmethylsulfanyl)ethenamine.
What is the SMILES notation for N-ethyl-1-methylsulfanyl-2-nitro-N-(1,3-thiazol-2-ylmethylsulfanyl)ethenamine?
The canonical SMILES for N-ethyl-1-methylsulfanyl-2-nitro-N-(1,3-thiazol-2-ylmethylsulfanyl)ethenamine is CCN(SCc1nccs1)C(=C[N+](=O)[O-])SC.
What is the InChIKey of N-ethyl-1-methylsulfanyl-2-nitro-N-(1,3-thiazol-2-ylmethylsulfanyl)ethenamine?
The InChIKey is VTHZATQHCCRKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S3/c1-3-11(9(15-2)6-12(13)14)17-7-8-10-4-5-16-8/h4-6H,3,7H2,1-2H3.
What are the key properties of N-ethyl-1-methylsulfanyl-2-nitro-N-(1,3-thiazol-2-ylmethylsulfanyl)ethenamine?
N-ethyl-1-methylsulfanyl-2-nitro-N-(1,3-thiazol-2-ylmethylsulfanyl)ethenamine has a molecular weight of 291.42 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-methylsulfanyl-2-nitro-N-(1,3-thiazol-2-ylmethylsulfanyl)ethenamine is sourced from PubChem (CID 54409822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).