N'-[(4-bromothiophen-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine

C12H19BrN2O2S2 — CID 62554573

IUPACN'-[(4-bromothiophen-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine
SMILESCN(CCNC1CCS(=O)(=O)C1)Cc1cc(Br)cs1
InChIInChI=1S/C12H19BrN2O2S2/c1-15(7-12-6-10(13)8-18-12)4-3-14-11-2-5-19(16,17)9-11/h6,8,11,14H,2-5,7,9H2,1H3
InChIKeyMZKLAMXVCMCKOR-UHFFFAOYSA-N
MW367.33 g/mol
LogP1.72
Rot. Bonds6

About N'-[(4-bromothiophen-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine

N'-[(4-bromothiophen-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine (PubChem CID 62554573) has the molecular formula C12H19BrN2O2S2 and a molecular weight of 367.33 g/mol. Its IUPAC name is N'-[(4-bromothiophen-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4-bromothiophen-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine
PubChem CID62554573
Molecular FormulaC12H19BrN2O2S2
Molecular Weight367.33 g/mol
Exact Mass366.01
IUPAC NameN'-[(4-bromothiophen-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine
SMILESCN(CCNC1CCS(=O)(=O)C1)Cc1cc(Br)cs1
InChIInChI=1S/C12H19BrN2O2S2/c1-15(7-12-6-10(13)8-18-12)4-3-14-11-2-5-19(16,17)9-11/h6,8,11,14H,2-5,7,9H2,1H3
InChIKeyMZKLAMXVCMCKOR-UHFFFAOYSA-N
XLogP1.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N'-[(4-bromothiophen-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 55090191
N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 62556402
N'-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine
CID 62557781
1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140477
N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(1-thiophen-2-ylethyl)ethane-1,2-diamine
CID 62555793
N-(1,1-dioxothiolan-3-yl)-N'-methyl-N'-(oxan-3-ylmethyl)ethane-1,2-diamine
CID 55225873
N'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 55090281
N-(1,1-dioxothiolan-3-yl)-N'-(4-ethylphenyl)-N'-methylethane-1,2-diamine
CID 62556064
N'-(2-bicyclo[2.2.1]heptanylmethyl)-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine
CID 63682211
N-(1,1-dioxothian-3-yl)-N',N'-dimethylethane-1,2-diamine
CID 63909084
N-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 47250589
N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-N'-methylbutane-1,4-diamine
CID 62430991

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromothiophen-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[(4-bromothiophen-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine (CID 62554573) is N'-[(4-bromothiophen-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[(4-bromothiophen-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[(4-bromothiophen-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine is CN(CCNC1CCS(=O)(=O)C1)Cc1cc(Br)cs1.
What is the InChIKey of N'-[(4-bromothiophen-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine?
The InChIKey is MZKLAMXVCMCKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S2/c1-15(7-12-6-10(13)8-18-12)4-3-14-11-2-5-19(16,17)9-11/h6,8,11,14H,2-5,7,9H2,1H3.
What are the key properties of N'-[(4-bromothiophen-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine?
N'-[(4-bromothiophen-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine has a molecular weight of 367.33 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromothiophen-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 62554573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).