N-[2-(5-bromothiophen-2-yl)ethyl]-2-carbamothioylbutanamide

C11H15BrN2OS2 — CID 114139154

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-2-carbamothioylbutanamide
SMILESCCC(C(=O)NCCc1ccc(Br)s1)C(N)=S
InChIInChI=1S/C11H15BrN2OS2/c1-2-8(10(13)16)11(15)14-6-5-7-3-4-9(12)17-7/h3-4,8H,2,5-6H2,1H3,(H2,13,16)(H,14,15)
InChIKeyXNSMXBQWJJHDPJ-UHFFFAOYSA-N
MW335.29 g/mol
LogP2.48
Rot. Bonds6

About N-[2-(5-bromothiophen-2-yl)ethyl]-2-carbamothioylbutanamide

N-[2-(5-bromothiophen-2-yl)ethyl]-2-carbamothioylbutanamide (PubChem CID 114139154) has the molecular formula C11H15BrN2OS2 and a molecular weight of 335.29 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-2-carbamothioylbutanamide.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-2-carbamothioylbutanamide
PubChem CID114139154
Molecular FormulaC11H15BrN2OS2
Molecular Weight335.29 g/mol
Exact Mass333.98
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-2-carbamothioylbutanamide
SMILESCCC(C(=O)NCCc1ccc(Br)s1)C(N)=S
InChIInChI=1S/C11H15BrN2OS2/c1-2-8(10(13)16)11(15)14-6-5-7-3-4-9(12)17-7/h3-4,8H,2,5-6H2,1H3,(H2,13,16)(H,14,15)
InChIKeyXNSMXBQWJJHDPJ-UHFFFAOYSA-N
XLogP2.48
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]butanamide;hydrochloride
CID 119276581
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]propanamide
CID 103794381
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydroxypropanamide
CID 115140909
(2R)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]pentanamide
CID 103794391
ethyl 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropanoate
CID 106047987
(2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-N-[(2R)-butan-2-yl]propanamide
CID 95764593
N-[2-(5-bromothiophen-2-yl)ethyl]-2,2-diphenylacetamide
CID 17415290
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]butanamide
CID 103808340
(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 113363086
2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-phenylbutanamide
CID 106048013
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-3-cyclopropylpropanamide
CID 112735476
N-[2-(5-bromothiophen-2-yl)ethyl]-4-methylpentanamide
CID 86918398

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-2-carbamothioylbutanamide?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-2-carbamothioylbutanamide (CID 114139154) is N-[2-(5-bromothiophen-2-yl)ethyl]-2-carbamothioylbutanamide.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-2-carbamothioylbutanamide?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-2-carbamothioylbutanamide is CCC(C(=O)NCCc1ccc(Br)s1)C(N)=S.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-2-carbamothioylbutanamide?
The InChIKey is XNSMXBQWJJHDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2OS2/c1-2-8(10(13)16)11(15)14-6-5-7-3-4-9(12)17-7/h3-4,8H,2,5-6H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-2-carbamothioylbutanamide?
N-[2-(5-bromothiophen-2-yl)ethyl]-2-carbamothioylbutanamide has a molecular weight of 335.29 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-2-carbamothioylbutanamide is sourced from PubChem (CID 114139154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).