6-chloro-2-N,2-N-diethyl-4-N-(thian-2-ylmethyl)-1,3,5-triazine-2,4-diamine

C13H22ClN5S — CID 80612589

IUPAC6-chloro-2-N,2-N-diethyl-4-N-(thian-2-ylmethyl)-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(Cl)nc(NCC2CCCCS2)n1
InChIInChI=1S/C13H22ClN5S/c1-3-19(4-2)13-17-11(14)16-12(18-13)15-9-10-7-5-6-8-20-10/h10H,3-9H2,1-2H3,(H,15,16,17,18)
InChIKeyRLGXMACEBIHGMM-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.07
Rot. Bonds6

About 6-chloro-2-N,2-N-diethyl-4-N-(thian-2-ylmethyl)-1,3,5-triazine-2,4-diamine

6-chloro-2-N,2-N-diethyl-4-N-(thian-2-ylmethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 80612589) has the molecular formula C13H22ClN5S and a molecular weight of 315.87 g/mol. Its IUPAC name is 6-chloro-2-N,2-N-diethyl-4-N-(thian-2-ylmethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N,2-N-diethyl-4-N-(thian-2-ylmethyl)-1,3,5-triazine-2,4-diamine
PubChem CID80612589
Molecular FormulaC13H22ClN5S
Molecular Weight315.87 g/mol
Exact Mass315.13
IUPAC Name6-chloro-2-N,2-N-diethyl-4-N-(thian-2-ylmethyl)-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(Cl)nc(NCC2CCCCS2)n1
InChIInChI=1S/C13H22ClN5S/c1-3-19(4-2)13-17-11(14)16-12(18-13)15-9-10-7-5-6-8-20-10/h10H,3-9H2,1-2H3,(H,15,16,17,18)
InChIKeyRLGXMACEBIHGMM-UHFFFAOYSA-N
XLogP3.07
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-2-N,2-N-diethyl-4-N-(thian-2-ylmethyl)-1,3,5-triazine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-4-N-methyl-2-N-(thian-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 80852504
6-chloro-4-N-(2-chloroethyl)-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine
CID 27378828
6-chloro-2-N,2-N-diethyl-4-N-(2-methylcyclohexyl)-1,3,5-triazine-2,4-diamine
CID 62870396
4-chloro-6-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)-1,3,5-triazin-2-amine
CID 80585655
6-chloro-2-N,2-N-diethyl-4-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 62862665
6-chloro-2-N,2-N-diethyl-4-N-(2-ethylcyclohexyl)-1,3,5-triazine-2,4-diamine
CID 63550301
6-chloro-4-N-[2-(dimethylamino)-2-methylpropyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4-diamine
CID 62864491
6-chloro-2-N,2-N-diethyl-4-N-[2-(oxolan-2-yl)ethyl]-1,3,5-triazine-2,4-diamine
CID 62864492
6-chloro-2-N,2-N-diethyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine
CID 106194753
6-chloro-4-N-(cyclohexylmethyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 62864547
6-chloro-2-N,2-N-diethyl-4-N-(2-methylsulfanylethyl)-1,3,5-triazine-2,4-diamine
CID 63959456
6-chloro-2-N,2-N-bis(cyclopropylmethyl)-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 80834947

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N,2-N-diethyl-4-N-(thian-2-ylmethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N,2-N-diethyl-4-N-(thian-2-ylmethyl)-1,3,5-triazine-2,4-diamine (CID 80612589) is 6-chloro-2-N,2-N-diethyl-4-N-(thian-2-ylmethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N,2-N-diethyl-4-N-(thian-2-ylmethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N,2-N-diethyl-4-N-(thian-2-ylmethyl)-1,3,5-triazine-2,4-diamine is CCN(CC)c1nc(Cl)nc(NCC2CCCCS2)n1.
What is the InChIKey of 6-chloro-2-N,2-N-diethyl-4-N-(thian-2-ylmethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is RLGXMACEBIHGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN5S/c1-3-19(4-2)13-17-11(14)16-12(18-13)15-9-10-7-5-6-8-20-10/h10H,3-9H2,1-2H3,(H,15,16,17,18).
What are the key properties of 6-chloro-2-N,2-N-diethyl-4-N-(thian-2-ylmethyl)-1,3,5-triazine-2,4-diamine?
6-chloro-2-N,2-N-diethyl-4-N-(thian-2-ylmethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 315.87 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N,2-N-diethyl-4-N-(thian-2-ylmethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80612589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).