4-(aminomethyl)-1,1-dioxo-N,N-dipropylthian-4-amine

C12H26N2O2S — CID 54983034

IUPAC4-(aminomethyl)-1,1-dioxo-N,N-dipropylthian-4-amine
SMILESCCCN(CCC)C1(CN)CCS(=O)(=O)CC1
InChIInChI=1S/C12H26N2O2S/c1-3-7-14(8-4-2)12(11-13)5-9-17(15,16)10-6-12/h3-11,13H2,1-2H3
InChIKeyNDNLGHHZGJBCEV-UHFFFAOYSA-N
MW262.42 g/mol
LogP1.01
Rot. Bonds6

About 4-(aminomethyl)-1,1-dioxo-N,N-dipropylthian-4-amine

4-(aminomethyl)-1,1-dioxo-N,N-dipropylthian-4-amine (PubChem CID 54983034) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 4-(aminomethyl)-1,1-dioxo-N,N-dipropylthian-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-1,1-dioxo-N,N-dipropylthian-4-amine
PubChem CID54983034
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC Name4-(aminomethyl)-1,1-dioxo-N,N-dipropylthian-4-amine
SMILESCCCN(CCC)C1(CN)CCS(=O)(=O)CC1
InChIInChI=1S/C12H26N2O2S/c1-3-7-14(8-4-2)12(11-13)5-9-17(15,16)10-6-12/h3-11,13H2,1-2H3
InChIKeyNDNLGHHZGJBCEV-UHFFFAOYSA-N
XLogP1.01
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-N-(cyclopropylmethyl)-1,1-dioxo-N-propylthiolan-3-amine
CID 63162741
3-(aminomethyl)-N-methyl-1,1-dioxo-N-propylthiolan-3-amine
CID 63163042
4-(aminomethyl)-N-ethyl-N-(2-methoxyethyl)-1,1-dioxothian-4-amine
CID 54983347
1-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-propylcyclopentan-1-amine
CID 62008347
1-(aminomethyl)-N-pentyl-N-propylcyclohexan-1-amine
CID 62006023
1-(aminomethyl)-N-heptyl-N-propylcyclohexan-1-amine
CID 63487162
N'-[4-(aminomethyl)-1,1-dioxothian-4-yl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63694302
1-(aminomethyl)-N-propyl-N-(3,3,3-trifluoropropyl)cycloheptan-1-amine
CID 64553128
1-(aminomethyl)-N-(4-methoxybutyl)-N-propylcyclopentan-1-amine
CID 104647261
4-(aminomethyl)-N-methyl-N-(2-methylsulfonylethyl)-1,1-dioxothian-4-amine
CID 79849787
1-(aminomethyl)-N-(2-propan-2-yloxyethyl)-N-propylcyclopentan-1-amine
CID 62009346
1-(aminomethyl)-N-(2-butoxyethyl)-N-propylcyclopentan-1-amine
CID 62009945

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1,1-dioxo-N,N-dipropylthian-4-amine?
The IUPAC name of 4-(aminomethyl)-1,1-dioxo-N,N-dipropylthian-4-amine (CID 54983034) is 4-(aminomethyl)-1,1-dioxo-N,N-dipropylthian-4-amine.
What is the SMILES notation for 4-(aminomethyl)-1,1-dioxo-N,N-dipropylthian-4-amine?
The canonical SMILES for 4-(aminomethyl)-1,1-dioxo-N,N-dipropylthian-4-amine is CCCN(CCC)C1(CN)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(aminomethyl)-1,1-dioxo-N,N-dipropylthian-4-amine?
The InChIKey is NDNLGHHZGJBCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-3-7-14(8-4-2)12(11-13)5-9-17(15,16)10-6-12/h3-11,13H2,1-2H3.
What are the key properties of 4-(aminomethyl)-1,1-dioxo-N,N-dipropylthian-4-amine?
4-(aminomethyl)-1,1-dioxo-N,N-dipropylthian-4-amine has a molecular weight of 262.42 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1,1-dioxo-N,N-dipropylthian-4-amine is sourced from PubChem (CID 54983034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).