N,N'-bis(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-N'-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]ethyl]ethane-1,2-diamine;trihydrochloride

C16H31Cl3N6S3 — CID 3086770

IUPACN,N'-bis(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-N'-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]ethyl]ethane-1,2-diamine;trihydrochloride
SMILESCC1CN=C(NCCN(CCNC2=NCC(C)S2)C2=NCC(C)S2)S1.Cl.Cl.Cl
InChIInChI=1S/C16H28N6S3.3ClH/c1-11-8-19-14(23-11)17-4-6-22(16-21-10-13(3)25-16)7-5-18-15-20-9-12(2)24-15;;;/h11-13H,4-10H2,1-3H3,(H,17,19)(H,18,20);3*1H
InChIKeyKBHNGEJCPLPCGU-UHFFFAOYSA-N
MW510.03 g/mol
LogP3.21
Rot. Bonds6

About N,N'-bis(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-N'-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]ethyl]ethane-1,2-diamine;trihydrochloride

N,N'-bis(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-N'-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]ethyl]ethane-1,2-diamine;trihydrochloride (PubChem CID 3086770) has the molecular formula C16H31Cl3N6S3 and a molecular weight of 510.03 g/mol. Its IUPAC name is N,N'-bis(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-N'-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]ethyl]ethane-1,2-diamine;trihydrochloride.

Molecular Properties

Compound NameN,N'-bis(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-N'-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]ethyl]ethane-1,2-diamine;trihydrochloride
PubChem CID3086770
Molecular FormulaC16H31Cl3N6S3
Molecular Weight510.03 g/mol
Exact Mass508.08
IUPAC NameN,N'-bis(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-N'-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]ethyl]ethane-1,2-diamine;trihydrochloride
SMILESCC1CN=C(NCCN(CCNC2=NCC(C)S2)C2=NCC(C)S2)S1.Cl.Cl.Cl
InChIInChI=1S/C16H28N6S3.3ClH/c1-11-8-19-14(23-11)17-4-6-22(16-21-10-13(3)25-16)7-5-18-15-20-9-12(2)24-15;;;/h11-13H,4-10H2,1-3H3,(H,17,19)(H,18,20);3*1H
InChIKeyKBHNGEJCPLPCGU-UHFFFAOYSA-N
XLogP3.21
TPSA64.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.03
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N,N'-bis(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-N'-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]ethyl]ethane-1,2-diamine;trihydrochloride with MolForge

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Related Compounds

2-Imidazoline, 2-((2-(diethylamino)ethyl)thio)-, dihydrochloride
CID 28297
N,N'-(Ethane-1,2-diyl)bis(5-methyl-1,3-thiazolidin-2-imine)--hydrogen chloride (1/2)
CID 3086768
1-(5-Methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazine dihydrochloride
CID 54595408
N,N'-bis(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)ethane-1,2-diamine
CID 3086769
N,N'-bis(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-N'-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]ethyl]ethane-1,2-diamine
CID 3086771
3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N,N-dimethylpropan-1-amine;dihydrochloride
CID 13018877
1-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]-4-methylpiperazine;dihydrochloride
CID 20213257
3-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]-N-methyl-1,3-thiazolidin-2-imine
CID 4135361
(5-Methyl-4,5-dihydro-1,3-thiazol-2-yl)-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)azaniumyl]ethyl]-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)azaniumyl]ethyl]azaniumyl]ethyl]azanium
CID 5077207
N,N'-bis(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-N'-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]ethyl]amino]ethyl]ethane-1,2-diamine
CID 5077208
Oxamethane, oxamethane, chloride, c hloride, chloride, chloride
CID 18529698
N',N'-diethyl-N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)ethane-1,2-diamine
CID 43439610

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-N'-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]ethyl]ethane-1,2-diamine;trihydrochloride?
The IUPAC name of N,N'-bis(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-N'-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]ethyl]ethane-1,2-diamine;trihydrochloride (CID 3086770) is N,N'-bis(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-N'-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]ethyl]ethane-1,2-diamine;trihydrochloride.
What is the SMILES notation for N,N'-bis(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-N'-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]ethyl]ethane-1,2-diamine;trihydrochloride?
The canonical SMILES for N,N'-bis(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-N'-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]ethyl]ethane-1,2-diamine;trihydrochloride is CC1CN=C(NCCN(CCNC2=NCC(C)S2)C2=NCC(C)S2)S1.Cl.Cl.Cl.
What is the InChIKey of N,N'-bis(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-N'-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]ethyl]ethane-1,2-diamine;trihydrochloride?
The InChIKey is KBHNGEJCPLPCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6S3.3ClH/c1-11-8-19-14(23-11)17-4-6-22(16-21-10-13(3)25-16)7-5-18-15-20-9-12(2)24-15;;;/h11-13H,4-10H2,1-3H3,(H,17,19)(H,18,20);3*1H.
What are the key properties of N,N'-bis(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-N'-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]ethyl]ethane-1,2-diamine;trihydrochloride?
N,N'-bis(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-N'-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]ethyl]ethane-1,2-diamine;trihydrochloride has a molecular weight of 510.03 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-N'-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]ethyl]ethane-1,2-diamine;trihydrochloride is sourced from PubChem (CID 3086770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).