N'-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N,N,N'-trimethylpropane-1,3-diamine

C12H27N3O2S — CID 63694302

IUPACN'-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)C1(CN)CCS(=O)(=O)CC1
InChIInChI=1S/C12H27N3O2S/c1-14(2)7-4-8-15(3)12(11-13)5-9-18(16,17)10-6-12/h4-11,13H2,1-3H3
InChIKeyBUVYOGFRPCQYEQ-UHFFFAOYSA-N
MW277.43 g/mol
LogP-0.22
Rot. Bonds6

About N'-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N,N,N'-trimethylpropane-1,3-diamine

N'-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 63694302) has the molecular formula C12H27N3O2S and a molecular weight of 277.43 g/mol. Its IUPAC name is N'-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID63694302
Molecular FormulaC12H27N3O2S
Molecular Weight277.43 g/mol
Exact Mass277.18
IUPAC NameN'-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)C1(CN)CCS(=O)(=O)CC1
InChIInChI=1S/C12H27N3O2S/c1-14(2)7-4-8-15(3)12(11-13)5-9-18(16,17)10-6-12/h4-11,13H2,1-3H3
InChIKeyBUVYOGFRPCQYEQ-UHFFFAOYSA-N
XLogP-0.22
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]-N,N,N'-trimethylpropane-1,3-diamine
CID 55226175
4-(aminomethyl)-N-methyl-N-(2-methylsulfonylethyl)-1,1-dioxothian-4-amine
CID 79849787
3-(aminomethyl)-N-methyl-1,1-dioxo-N-propylthiolan-3-amine
CID 63163042
N'-[1-(aminomethyl)-4-ethylcyclohexyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63694995
4-(aminomethyl)-1,1-dioxo-N,N-dipropylthian-4-amine
CID 54983034
1-(aminomethyl)-N-(3-fluoropropyl)-N-methylcyclopentan-1-amine
CID 81106189
N'-[3-(aminomethyl)-1,1-dioxothian-3-yl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102991953
1-(aminomethyl)-N-butyl-N-methylcyclopropan-1-amine
CID 106661013
1-(aminomethyl)-N-(3-ethylsulfonylpropyl)-N-methylcyclopentan-1-amine
CID 65094131
4-(aminomethyl)-N-methyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thian-4-amine
CID 54983122
4-(aminomethyl)-N-cyclohexyl-N-methyl-1,1-dioxothian-4-amine
CID 54982945
1-(aminomethyl)-N-decyl-N-methylcycloheptan-1-amine
CID 63481336

Frequently Asked Questions

What is the IUPAC name of N'-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N,N,N'-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N,N,N'-trimethylpropane-1,3-diamine (CID 63694302) is N'-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N,N,N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N,N,N'-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N,N,N'-trimethylpropane-1,3-diamine is CN(C)CCCN(C)C1(CN)CCS(=O)(=O)CC1.
What is the InChIKey of N'-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N,N,N'-trimethylpropane-1,3-diamine?
The InChIKey is BUVYOGFRPCQYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2S/c1-14(2)7-4-8-15(3)12(11-13)5-9-18(16,17)10-6-12/h4-11,13H2,1-3H3.
What are the key properties of N'-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N,N,N'-trimethylpropane-1,3-diamine?
N'-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 277.43 g/mol, XLogP of -0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N,N,N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 63694302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).