N-[(3-bromothiophen-2-yl)methyl]thian-4-amine

C10H14BrNS2 — CID 78943460

IUPACN-[(3-bromothiophen-2-yl)methyl]thian-4-amine
SMILESBrc1ccsc1CNC1CCSCC1
InChIInChI=1S/C10H14BrNS2/c11-9-3-6-14-10(9)7-12-8-1-4-13-5-2-8/h3,6,8,12H,1-2,4-5,7H2
InChIKeyXLHLOWLKMLHISZ-UHFFFAOYSA-N
MW292.27 g/mol
LogP3.50
Rot. Bonds3

About N-[(3-bromothiophen-2-yl)methyl]thian-4-amine

N-[(3-bromothiophen-2-yl)methyl]thian-4-amine (PubChem CID 78943460) has the molecular formula C10H14BrNS2 and a molecular weight of 292.27 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]thian-4-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]thian-4-amine
PubChem CID78943460
Molecular FormulaC10H14BrNS2
Molecular Weight292.27 g/mol
Exact Mass290.98
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]thian-4-amine
SMILESBrc1ccsc1CNC1CCSCC1
InChIInChI=1S/C10H14BrNS2/c11-9-3-6-14-10(9)7-12-8-1-4-13-5-2-8/h3,6,8,12H,1-2,4-5,7H2
InChIKeyXLHLOWLKMLHISZ-UHFFFAOYSA-N
XLogP3.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]thian-4-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]thian-4-amine (CID 78943460) is N-[(3-bromothiophen-2-yl)methyl]thian-4-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]thian-4-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]thian-4-amine is Brc1ccsc1CNC1CCSCC1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]thian-4-amine?
The InChIKey is XLHLOWLKMLHISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNS2/c11-9-3-6-14-10(9)7-12-8-1-4-13-5-2-8/h3,6,8,12H,1-2,4-5,7H2.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]thian-4-amine?
N-[(3-bromothiophen-2-yl)methyl]thian-4-amine has a molecular weight of 292.27 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]thian-4-amine is sourced from PubChem (CID 78943460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).