N-[1-(4-bromothiophen-2-yl)ethyl]-1,1-dioxothian-3-amine

C11H16BrNO2S2 — CID 107167577

IUPACN-[1-(4-bromothiophen-2-yl)ethyl]-1,1-dioxothian-3-amine
SMILESCC(NC1CCCS(=O)(=O)C1)c1cc(Br)cs1
InChIInChI=1S/C11H16BrNO2S2/c1-8(11-5-9(12)6-16-11)13-10-3-2-4-17(14,15)7-10/h5-6,8,10,13H,2-4,7H2,1H3
InChIKeyNFCIGRPLKMHEPU-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.74
Rot. Bonds3

About N-[1-(4-bromothiophen-2-yl)ethyl]-1,1-dioxothian-3-amine

N-[1-(4-bromothiophen-2-yl)ethyl]-1,1-dioxothian-3-amine (PubChem CID 107167577) has the molecular formula C11H16BrNO2S2 and a molecular weight of 338.29 g/mol. Its IUPAC name is N-[1-(4-bromothiophen-2-yl)ethyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[1-(4-bromothiophen-2-yl)ethyl]-1,1-dioxothian-3-amine
PubChem CID107167577
Molecular FormulaC11H16BrNO2S2
Molecular Weight338.29 g/mol
Exact Mass336.98
IUPAC NameN-[1-(4-bromothiophen-2-yl)ethyl]-1,1-dioxothian-3-amine
SMILESCC(NC1CCCS(=O)(=O)C1)c1cc(Br)cs1
InChIInChI=1S/C11H16BrNO2S2/c1-8(11-5-9(12)6-16-11)13-10-3-2-4-17(14,15)7-10/h5-6,8,10,13H,2-4,7H2,1H3
InChIKeyNFCIGRPLKMHEPU-UHFFFAOYSA-N
XLogP2.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-bromothiophen-2-yl)ethyl]cyclopropanamine
CID 107167098
N-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine
CID 81382661
N-[1-(4-bromothiophen-2-yl)ethyl]thian-4-amine
CID 107167565
N-[1-(4-bromothiophen-2-yl)ethyl]oxan-4-amine
CID 107167286
(3R)-1,1-dioxo-N-propan-2-ylthian-3-amine
CID 176810874
N-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 81422839
N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 107167232
N-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine
CID 63922629
N-[1-(4-bromothiophen-2-yl)ethyl]-1-ethylpiperidin-4-amine
CID 107167172
(1S)-1-(4-bromothiophen-2-yl)-N-methylethanamine
CID 95366093
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine
CID 63909902
N-[1-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxothian-3-amine
CID 63924686

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-1,1-dioxothian-3-amine (CID 107167577) is N-[1-(4-bromothiophen-2-yl)ethyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[1-(4-bromothiophen-2-yl)ethyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[1-(4-bromothiophen-2-yl)ethyl]-1,1-dioxothian-3-amine is CC(NC1CCCS(=O)(=O)C1)c1cc(Br)cs1.
What is the InChIKey of N-[1-(4-bromothiophen-2-yl)ethyl]-1,1-dioxothian-3-amine?
The InChIKey is NFCIGRPLKMHEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S2/c1-8(11-5-9(12)6-16-11)13-10-3-2-4-17(14,15)7-10/h5-6,8,10,13H,2-4,7H2,1H3.
What are the key properties of N-[1-(4-bromothiophen-2-yl)ethyl]-1,1-dioxothian-3-amine?
N-[1-(4-bromothiophen-2-yl)ethyl]-1,1-dioxothian-3-amine has a molecular weight of 338.29 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromothiophen-2-yl)ethyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 107167577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).