4-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-4-amine

C12H26N2O2S2 — CID 112658472

IUPAC4-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-4-amine
SMILESCCC(CSC)N(C)C1(CN)CCS(=O)(=O)CC1
InChIInChI=1S/C12H26N2O2S2/c1-4-11(9-17-3)14(2)12(10-13)5-7-18(15,16)8-6-12/h11H,4-10,13H2,1-3H3
InChIKeyKRHIPJJEVZYNMA-UHFFFAOYSA-N
MW294.49 g/mol
LogP0.97
Rot. Bonds6

About 4-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-4-amine

4-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-4-amine (PubChem CID 112658472) has the molecular formula C12H26N2O2S2 and a molecular weight of 294.49 g/mol. Its IUPAC name is 4-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-4-amine
PubChem CID112658472
Molecular FormulaC12H26N2O2S2
Molecular Weight294.49 g/mol
Exact Mass294.14
IUPAC Name4-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-4-amine
SMILESCCC(CSC)N(C)C1(CN)CCS(=O)(=O)CC1
InChIInChI=1S/C12H26N2O2S2/c1-4-11(9-17-3)14(2)12(10-13)5-7-18(15,16)8-6-12/h11H,4-10,13H2,1-3H3
InChIKeyKRHIPJJEVZYNMA-UHFFFAOYSA-N
XLogP0.97
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.49
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)oxan-4-amine
CID 112658408
1-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-4-propan-2-ylcycloheptan-1-amine
CID 115985690
1-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 115985663
1-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-propan-2-ylcyclohexan-1-amine
CID 112658500
4-(aminomethyl)-1,1-dioxo-N,N-dipropylthian-4-amine
CID 54983034
1-(aminomethyl)-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclohexan-1-amine
CID 112658341
1-(aminomethyl)-N,4-dimethyl-N-pentan-3-ylcyclohexan-1-amine
CID 43570878
3-(aminomethyl)-N,2,2,5,5-pentamethyl-N-(1-methylsulfanylbutan-2-yl)oxolan-3-amine
CID 112658428
4-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methyl-1,1-dioxothian-4-amine
CID 62977913
4-(aminomethyl)-N-ethyl-N-(2-methoxyethyl)-1,1-dioxothian-4-amine
CID 54983347
N'-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63694302
3-(aminomethyl)-N-methyl-1,1-dioxo-N-propylthiolan-3-amine
CID 63163042

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-4-amine?
The IUPAC name of 4-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-4-amine (CID 112658472) is 4-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-4-amine is CCC(CSC)N(C)C1(CN)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-4-amine?
The InChIKey is KRHIPJJEVZYNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S2/c1-4-11(9-17-3)14(2)12(10-13)5-7-18(15,16)8-6-12/h11H,4-10,13H2,1-3H3.
What are the key properties of 4-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-4-amine?
4-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-4-amine has a molecular weight of 294.49 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 112658472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).