[4-[2-(dimethylazaniumyl)propylsulfanyl]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-di(propan-2-yl)azanium dichloride

C17H36Cl2N6S — CID 110191356

IUPAC[4-[2-(dimethylazaniumyl)propylsulfanyl]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-di(propan-2-yl)azanium dichloride
SMILESCC(C)Nc1nc(SCC(C)[NH+](C)C)nc([NH+](C(C)C)C(C)C)n1.[Cl-].[Cl-]
InChIInChI=1S/C17H34N6S.2ClH/c1-11(2)18-15-19-16(23(12(3)4)13(5)6)21-17(20-15)24-10-14(7)22(8)9;;/h11-14H,10H2,1-9H3,(H,18,19,20,21);2*1H
InChIKeyXXNPMJFAJIHDRO-UHFFFAOYSA-N
MW427.49 g/mol
LogP-5.34
Rot. Bonds9

About [4-[2-(dimethylazaniumyl)propylsulfanyl]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-di(propan-2-yl)azanium dichloride

[4-[2-(dimethylazaniumyl)propylsulfanyl]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-di(propan-2-yl)azanium dichloride (PubChem CID 110191356) has the molecular formula C17H36Cl2N6S and a molecular weight of 427.49 g/mol. Its IUPAC name is [4-[2-(dimethylazaniumyl)propylsulfanyl]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-di(propan-2-yl)azanium dichloride.

Molecular Properties

Compound Name[4-[2-(dimethylazaniumyl)propylsulfanyl]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-di(propan-2-yl)azanium dichloride
PubChem CID110191356
Molecular FormulaC17H36Cl2N6S
Molecular Weight427.49 g/mol
Exact Mass426.21
IUPAC Name[4-[2-(dimethylazaniumyl)propylsulfanyl]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-di(propan-2-yl)azanium dichloride
SMILESCC(C)Nc1nc(SCC(C)[NH+](C)C)nc([NH+](C(C)C)C(C)C)n1.[Cl-].[Cl-]
InChIInChI=1S/C17H34N6S.2ClH/c1-11(2)18-15-19-16(23(12(3)4)13(5)6)21-17(20-15)24-10-14(7)22(8)9;;/h11-14H,10H2,1-9H3,(H,18,19,20,21);2*1H
InChIKeyXXNPMJFAJIHDRO-UHFFFAOYSA-N
XLogP-5.34
TPSA59.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 5-5.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Dipropetryn
CID 20105
1,3,5-Triazine, 2-diethylamino-4-isopropylamino-6-methylthio-
CID 15560365
6-ethylsulfanyl-4-N-methyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CID 3488386
6-(Butylsulfanyl)-N~2~,N~4~-di(propan-2-yl)-1,3,5-triazine-2,4-diamine
CID 305793
6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 54607090
2-[[4-(Ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile
CID 35133
6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CID 426848
2-N-tert-butyl-4-N-ethyl-6-ethylsulfanyl-1,3,5-triazine-2,4-diamine
CID 13935761
2-N-(diethylaminomethyl)-2-N-(2-methylpropyl)-6-methylsulfanyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CID 21437125
Diethyl-(2-methylpropyl)-[[[4-methylsulfanyl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]azanium
CID 21437138
2-N-(ethylsulfanylmethyl)-2-N-(2-methylpropyl)-6-methylsulfanyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CID 21437140
ethene;6-ethylsulfanyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine
CID 67854525

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylazaniumyl)propylsulfanyl]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-di(propan-2-yl)azanium dichloride?
The IUPAC name of [4-[2-(dimethylazaniumyl)propylsulfanyl]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-di(propan-2-yl)azanium dichloride (CID 110191356) is [4-[2-(dimethylazaniumyl)propylsulfanyl]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-di(propan-2-yl)azanium dichloride.
What is the SMILES notation for [4-[2-(dimethylazaniumyl)propylsulfanyl]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-di(propan-2-yl)azanium dichloride?
The canonical SMILES for [4-[2-(dimethylazaniumyl)propylsulfanyl]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-di(propan-2-yl)azanium dichloride is CC(C)Nc1nc(SCC(C)[NH+](C)C)nc([NH+](C(C)C)C(C)C)n1.[Cl-].[Cl-].
What is the InChIKey of [4-[2-(dimethylazaniumyl)propylsulfanyl]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-di(propan-2-yl)azanium dichloride?
The InChIKey is XXNPMJFAJIHDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N6S.2ClH/c1-11(2)18-15-19-16(23(12(3)4)13(5)6)21-17(20-15)24-10-14(7)22(8)9;;/h11-14H,10H2,1-9H3,(H,18,19,20,21);2*1H.
What are the key properties of [4-[2-(dimethylazaniumyl)propylsulfanyl]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-di(propan-2-yl)azanium dichloride?
[4-[2-(dimethylazaniumyl)propylsulfanyl]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-di(propan-2-yl)azanium dichloride has a molecular weight of 427.49 g/mol, XLogP of -5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylazaniumyl)propylsulfanyl]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-di(propan-2-yl)azanium dichloride is sourced from PubChem (CID 110191356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).