N',N'-dimethyl-N-(2-thia-4-azaspiro[5.5]undec-3-en-3-yl)propane-1,3-diamine

C14H27N3S — CID 103967630

IUPACN',N'-dimethyl-N-(2-thia-4-azaspiro[5.5]undec-3-en-3-yl)propane-1,3-diamine
SMILESCN(C)CCCNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C14H27N3S/c1-17(2)10-6-9-15-13-16-11-14(12-18-13)7-4-3-5-8-14/h3-12H2,1-2H3,(H,15,16)
InChIKeyUSZWKCQXCOQLMB-UHFFFAOYSA-N
MW269.46 g/mol
LogP2.58
Rot. Bonds4

About N',N'-dimethyl-N-(2-thia-4-azaspiro[5.5]undec-3-en-3-yl)propane-1,3-diamine

N',N'-dimethyl-N-(2-thia-4-azaspiro[5.5]undec-3-en-3-yl)propane-1,3-diamine (PubChem CID 103967630) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is N',N'-dimethyl-N-(2-thia-4-azaspiro[5.5]undec-3-en-3-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(2-thia-4-azaspiro[5.5]undec-3-en-3-yl)propane-1,3-diamine
PubChem CID103967630
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC NameN',N'-dimethyl-N-(2-thia-4-azaspiro[5.5]undec-3-en-3-yl)propane-1,3-diamine
SMILESCN(C)CCCNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C14H27N3S/c1-17(2)10-6-9-15-13-16-11-14(12-18-13)7-4-3-5-8-14/h3-12H2,1-2H3,(H,15,16)
InChIKeyUSZWKCQXCOQLMB-UHFFFAOYSA-N
XLogP2.58
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylcyclohexyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 5018374
Ethyl-(1-thia-3-aza-spiro[5.5]undec-2-en-2-yl)-amine
CID 90671457
N-(2,2,2-trifluoroethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967598
N-(3,3,3-trifluoropropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967876
N-(2,2-difluoroethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103968008
N-(4,4,4-trifluorobutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103968009
N-(5,5,5-trifluoropentyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103968010
N-(4,4,4-trifluorobutan-2-yl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 105943244
N-(2,2,3,3-tetrafluoropropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 106294928
N-[2-(trifluoromethylsulfanyl)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 106431809
6-methyl-N-spiro[3.5]nonan-8-yl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 163434616
N-[(1R,2S)-2-methylcyclohexyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2376071

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(2-thia-4-azaspiro[5.5]undec-3-en-3-yl)propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-(2-thia-4-azaspiro[5.5]undec-3-en-3-yl)propane-1,3-diamine (CID 103967630) is N',N'-dimethyl-N-(2-thia-4-azaspiro[5.5]undec-3-en-3-yl)propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(2-thia-4-azaspiro[5.5]undec-3-en-3-yl)propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-(2-thia-4-azaspiro[5.5]undec-3-en-3-yl)propane-1,3-diamine is CN(C)CCCNC1=NCC2(CCCCC2)CS1.
What is the InChIKey of N',N'-dimethyl-N-(2-thia-4-azaspiro[5.5]undec-3-en-3-yl)propane-1,3-diamine?
The InChIKey is USZWKCQXCOQLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3S/c1-17(2)10-6-9-15-13-16-11-14(12-18-13)7-4-3-5-8-14/h3-12H2,1-2H3,(H,15,16).
What are the key properties of N',N'-dimethyl-N-(2-thia-4-azaspiro[5.5]undec-3-en-3-yl)propane-1,3-diamine?
N',N'-dimethyl-N-(2-thia-4-azaspiro[5.5]undec-3-en-3-yl)propane-1,3-diamine has a molecular weight of 269.46 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(2-thia-4-azaspiro[5.5]undec-3-en-3-yl)propane-1,3-diamine is sourced from PubChem (CID 103967630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).