N'-[2-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]ethyl]-N-methylmethanediamine

C11H22N4S — CID 89356686

IUPACN'-[2-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]ethyl]-N-methylmethanediamine
SMILESCCn1cnc(CSCCNCNC)c1C
InChIInChI=1S/C11H22N4S/c1-4-15-9-14-11(10(15)2)7-16-6-5-13-8-12-3/h9,12-13H,4-8H2,1-3H3
InChIKeyMATIQQOXBMWVLM-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.21
Rot. Bonds8

About N'-[2-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]ethyl]-N-methylmethanediamine

N'-[2-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]ethyl]-N-methylmethanediamine (PubChem CID 89356686) has the molecular formula C11H22N4S and a molecular weight of 242.39 g/mol. Its IUPAC name is N'-[2-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]ethyl]-N-methylmethanediamine.

Molecular Properties

Compound NameN'-[2-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]ethyl]-N-methylmethanediamine
PubChem CID89356686
Molecular FormulaC11H22N4S
Molecular Weight242.39 g/mol
Exact Mass242.16
IUPAC NameN'-[2-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]ethyl]-N-methylmethanediamine
SMILESCCn1cnc(CSCCNCNC)c1C
InChIInChI=1S/C11H22N4S/c1-4-15-9-14-11(10(15)2)7-16-6-5-13-8-12-3/h9,12-13H,4-8H2,1-3H3
InChIKeyMATIQQOXBMWVLM-UHFFFAOYSA-N
XLogP1.21
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Cimetidine
CID 2756
Metiamide
CID 1548992
Cimetidine Hydrochloride
CID 50963
Etintidine
CID 135413503
N'-Cyano-N-methyl-N''-(2-(((4-methyl-1H-imidazol-5-yl)methyl)thio)ethyl)-N-nitrosoguanidine
CID 52445
2-(((4-Methyl-1H-imidazol-5-yl)methyl)thio)ethan-1-amine hydrochloride
CID 6603209
N-methyl-N'-[2-((4-methyl-5-imidazolyl) methylthio)ethyl]urea
CID 12788985
Cimetidine sulfoxide
CID 62949
4-(((2-Aminoethyl)thio)methyl)-5-methylimidazole
CID 665568
Descyano Cimetidine Dihydrochloride Salt
CID 12923393
2-(((5-Methyl-1H-imidazol-4-yl)methyl)thio)ethylamine dihydrochloride
CID 3015999
Etintidine Hydrochloride
CID 135413502

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]ethyl]-N-methylmethanediamine?
The IUPAC name of N'-[2-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]ethyl]-N-methylmethanediamine (CID 89356686) is N'-[2-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]ethyl]-N-methylmethanediamine.
What is the SMILES notation for N'-[2-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]ethyl]-N-methylmethanediamine?
The canonical SMILES for N'-[2-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]ethyl]-N-methylmethanediamine is CCn1cnc(CSCCNCNC)c1C.
What is the InChIKey of N'-[2-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]ethyl]-N-methylmethanediamine?
The InChIKey is MATIQQOXBMWVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4S/c1-4-15-9-14-11(10(15)2)7-16-6-5-13-8-12-3/h9,12-13H,4-8H2,1-3H3.
What are the key properties of N'-[2-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]ethyl]-N-methylmethanediamine?
N'-[2-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]ethyl]-N-methylmethanediamine has a molecular weight of 242.39 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(1-ethyl-5-methylimidazol-4-yl)methylsulfanyl]ethyl]-N-methylmethanediamine is sourced from PubChem (CID 89356686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).