N-(dithian-3-yl)-1H-pyrrol-2-amine

C8H12N2S2 — CID 88823101

IUPACN-(dithian-3-yl)-1H-pyrrol-2-amine
SMILESc1c[nH]c(NC2CCCSS2)c1
InChIInChI=1S/C8H12N2S2/c1-3-7(9-5-1)10-8-4-2-6-11-12-8/h1,3,5,8-10H,2,4,6H2
InChIKeyMFZDRQMASVKQIR-UHFFFAOYSA-N
MW200.33 g/mol
LogP2.93
Rot. Bonds2

About N-(dithian-3-yl)-1H-pyrrol-2-amine

N-(dithian-3-yl)-1H-pyrrol-2-amine (PubChem CID 88823101) has the molecular formula C8H12N2S2 and a molecular weight of 200.33 g/mol. Its IUPAC name is N-(dithian-3-yl)-1H-pyrrol-2-amine.

Molecular Properties

Compound NameN-(dithian-3-yl)-1H-pyrrol-2-amine
PubChem CID88823101
Molecular FormulaC8H12N2S2
Molecular Weight200.33 g/mol
Exact Mass200.04
IUPAC NameN-(dithian-3-yl)-1H-pyrrol-2-amine
SMILESc1c[nH]c(NC2CCCSS2)c1
InChIInChI=1S/C8H12N2S2/c1-3-7(9-5-1)10-8-4-2-6-11-12-8/h1,3,5,8-10H,2,4,6H2
InChIKeyMFZDRQMASVKQIR-UHFFFAOYSA-N
XLogP2.93
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(dithian-3-yl)-1H-pyrrol-2-amine?
The IUPAC name of N-(dithian-3-yl)-1H-pyrrol-2-amine (CID 88823101) is N-(dithian-3-yl)-1H-pyrrol-2-amine.
What is the SMILES notation for N-(dithian-3-yl)-1H-pyrrol-2-amine?
The canonical SMILES for N-(dithian-3-yl)-1H-pyrrol-2-amine is c1c[nH]c(NC2CCCSS2)c1.
What is the InChIKey of N-(dithian-3-yl)-1H-pyrrol-2-amine?
The InChIKey is MFZDRQMASVKQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S2/c1-3-7(9-5-1)10-8-4-2-6-11-12-8/h1,3,5,8-10H,2,4,6H2.
What are the key properties of N-(dithian-3-yl)-1H-pyrrol-2-amine?
N-(dithian-3-yl)-1H-pyrrol-2-amine has a molecular weight of 200.33 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dithian-3-yl)-1H-pyrrol-2-amine is sourced from PubChem (CID 88823101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).