N-[3-[3,5-bis[3-(dimethylamino)propyl]-1,3,5-triazinan-1-yl]propyl]-N-methylthiohydroxylamine

C17H40N6S — CID 138569345

IUPACN-[3-[3,5-bis[3-(dimethylamino)propyl]-1,3,5-triazinan-1-yl]propyl]-N-methylthiohydroxylamine
SMILESCN(C)CCCN1CN(CCCN(C)C)CN(CCCN(C)S)C1
InChIInChI=1S/C17H40N6S/c1-18(2)9-6-12-21-15-22(13-7-10-19(3)4)17-23(16-21)14-8-11-20(5)24/h24H,6-17H2,1-5H3
InChIKeySDOXBWUAGQGMPF-UHFFFAOYSA-N
MW360.62 g/mol
LogP0.85
Rot. Bonds12

About N-[3-[3,5-bis[3-(dimethylamino)propyl]-1,3,5-triazinan-1-yl]propyl]-N-methylthiohydroxylamine

N-[3-[3,5-bis[3-(dimethylamino)propyl]-1,3,5-triazinan-1-yl]propyl]-N-methylthiohydroxylamine (PubChem CID 138569345) has the molecular formula C17H40N6S and a molecular weight of 360.62 g/mol. Its IUPAC name is N-[3-[3,5-bis[3-(dimethylamino)propyl]-1,3,5-triazinan-1-yl]propyl]-N-methylthiohydroxylamine.

Molecular Properties

Compound NameN-[3-[3,5-bis[3-(dimethylamino)propyl]-1,3,5-triazinan-1-yl]propyl]-N-methylthiohydroxylamine
PubChem CID138569345
Molecular FormulaC17H40N6S
Molecular Weight360.62 g/mol
Exact Mass360.30
IUPAC NameN-[3-[3,5-bis[3-(dimethylamino)propyl]-1,3,5-triazinan-1-yl]propyl]-N-methylthiohydroxylamine
SMILESCN(C)CCCN1CN(CCCN(C)C)CN(CCCN(C)S)C1
InChIInChI=1S/C17H40N6S/c1-18(2)9-6-12-21-15-22(13-7-10-19(3)4)17-23(16-21)14-8-11-20(5)24/h24H,6-17H2,1-5H3
InChIKeySDOXBWUAGQGMPF-UHFFFAOYSA-N
XLogP0.85
TPSA19.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.62
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-bis[3-(dimethylamino)propyl]-1,3,5-triazinan-1-yl]ethanol
CID 57224817
3-[3,5-bis[3-(dimethylamino)propyl]-1,3,5-triazinan-1-yl]-N,N-dimethylpropan-1-amine;1,3,5-triazine
CID 170990931
3-(aziridin-1-yl)-N,N-dimethylpropan-1-amine
CID 154296752
N,N-dimethyl-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 13330581
3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N,N-dimethylpropan-1-amine
CID 58591136
1-[3-(dimethylamino)propyl]azetidin-3-ol
CID 115773117
1-[3-(dimethylamino)propyl]piperidin-4-ol
CID 82075263
3-(8-azaspiro[4.5]decan-8-yl)-N,N-dimethylpropan-1-amine
CID 129349796
(3R)-1-[3-(dimethylamino)propyl]pyrrolidin-3-amine
CID 92916692
3-(3,3-difluoropyrrolidin-1-yl)-N,N-dimethylpropan-1-amine
CID 117007579
N,N-dimethyl-3-[(3R)-3-methylpiperazin-1-yl]propan-1-amine
CID 95436399
3-(12-azadispiro[5.2.59.26]hexadecan-12-yl)-N,N-dimethylpropan-1-amine
CID 134842907

Frequently Asked Questions

What is the IUPAC name of N-[3-[3,5-bis[3-(dimethylamino)propyl]-1,3,5-triazinan-1-yl]propyl]-N-methylthiohydroxylamine?
The IUPAC name of N-[3-[3,5-bis[3-(dimethylamino)propyl]-1,3,5-triazinan-1-yl]propyl]-N-methylthiohydroxylamine (CID 138569345) is N-[3-[3,5-bis[3-(dimethylamino)propyl]-1,3,5-triazinan-1-yl]propyl]-N-methylthiohydroxylamine.
What is the SMILES notation for N-[3-[3,5-bis[3-(dimethylamino)propyl]-1,3,5-triazinan-1-yl]propyl]-N-methylthiohydroxylamine?
The canonical SMILES for N-[3-[3,5-bis[3-(dimethylamino)propyl]-1,3,5-triazinan-1-yl]propyl]-N-methylthiohydroxylamine is CN(C)CCCN1CN(CCCN(C)C)CN(CCCN(C)S)C1.
What is the InChIKey of N-[3-[3,5-bis[3-(dimethylamino)propyl]-1,3,5-triazinan-1-yl]propyl]-N-methylthiohydroxylamine?
The InChIKey is SDOXBWUAGQGMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H40N6S/c1-18(2)9-6-12-21-15-22(13-7-10-19(3)4)17-23(16-21)14-8-11-20(5)24/h24H,6-17H2,1-5H3.
What are the key properties of N-[3-[3,5-bis[3-(dimethylamino)propyl]-1,3,5-triazinan-1-yl]propyl]-N-methylthiohydroxylamine?
N-[3-[3,5-bis[3-(dimethylamino)propyl]-1,3,5-triazinan-1-yl]propyl]-N-methylthiohydroxylamine has a molecular weight of 360.62 g/mol, XLogP of 0.85, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3,5-bis[3-(dimethylamino)propyl]-1,3,5-triazinan-1-yl]propyl]-N-methylthiohydroxylamine is sourced from PubChem (CID 138569345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).