4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,1-dioxothian-4-amine

C12H19BrN2O2S2 — CID 54984935

IUPAC4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,1-dioxothian-4-amine
SMILESCN(Cc1cc(Br)cs1)C1(CN)CCS(=O)(=O)CC1
InChIInChI=1S/C12H19BrN2O2S2/c1-15(7-11-6-10(13)8-18-11)12(9-14)2-4-19(16,17)5-3-12/h6,8H,2-5,7,9,14H2,1H3
InChIKeyXYWDUBCCMLTWST-UHFFFAOYSA-N
MW367.33 g/mol
LogP1.85
Rot. Bonds4

About 4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,1-dioxothian-4-amine

4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,1-dioxothian-4-amine (PubChem CID 54984935) has the molecular formula C12H19BrN2O2S2 and a molecular weight of 367.33 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,1-dioxothian-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,1-dioxothian-4-amine
PubChem CID54984935
Molecular FormulaC12H19BrN2O2S2
Molecular Weight367.33 g/mol
Exact Mass366.01
IUPAC Name4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,1-dioxothian-4-amine
SMILESCN(Cc1cc(Br)cs1)C1(CN)CCS(=O)(=O)CC1
InChIInChI=1S/C12H19BrN2O2S2/c1-15(7-11-6-10(13)8-18-11)12(9-14)2-4-19(16,17)5-3-12/h6,8H,2-5,7,9,14H2,1H3
InChIKeyXYWDUBCCMLTWST-UHFFFAOYSA-N
XLogP1.85
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylthian-4-amine
CID 54984936
1-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N,3,3-trimethylcyclopentan-1-amine
CID 80705336
4-(aminomethyl)-N-methyl-1,1-dioxo-N-(1,3-thiazol-4-ylmethyl)thian-4-amine
CID 55013447
1-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylcyclopentan-1-amine
CID 65045314
[1-[(4-bromothiophen-2-yl)methyl]cyclopropyl]methanamine
CID 66025971
3-(aminomethyl)-N-methyl-1,1-dioxo-N-(2-thiophen-2-ylethyl)thiolan-3-amine
CID 79476066
4-(aminomethyl)-N-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thian-4-amine
CID 54983122
4-(aminomethyl)-N-methyl-N-(2-methylsulfonylethyl)-1,1-dioxothian-4-amine
CID 79849787
1-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N,4-dimethylcyclohexane-1-carboxamide
CID 115441733
4-(aminomethyl)-1,1-dioxo-N,N-dipropylthian-4-amine
CID 54983034
2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 119924812
1-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopentane-1-carboxylic acid
CID 62271978

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,1-dioxothian-4-amine?
The IUPAC name of 4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,1-dioxothian-4-amine (CID 54984935) is 4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,1-dioxothian-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,1-dioxothian-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,1-dioxothian-4-amine is CN(Cc1cc(Br)cs1)C1(CN)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,1-dioxothian-4-amine?
The InChIKey is XYWDUBCCMLTWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S2/c1-15(7-11-6-10(13)8-18-11)12(9-14)2-4-19(16,17)5-3-12/h6,8H,2-5,7,9,14H2,1H3.
What are the key properties of 4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,1-dioxothian-4-amine?
4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,1-dioxothian-4-amine has a molecular weight of 367.33 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,1-dioxothian-4-amine is sourced from PubChem (CID 54984935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).