2-ethyl-1-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine

C11H21N3S — CID 79814122

IUPAC2-ethyl-1-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine
SMILESCCC(N)(CC)CNCc1scnc1C
InChIInChI=1S/C11H21N3S/c1-4-11(12,5-2)7-13-6-10-9(3)14-8-15-10/h8,13H,4-7,12H2,1-3H3
InChIKeyLHTGPSMARHIROW-UHFFFAOYSA-N
MW227.38 g/mol
LogP2.06
Rot. Bonds6

About 2-ethyl-1-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine

2-ethyl-1-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine (PubChem CID 79814122) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 2-ethyl-1-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine.

Molecular Properties

Compound Name2-ethyl-1-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine
PubChem CID79814122
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name2-ethyl-1-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine
SMILESCCC(N)(CC)CNCc1scnc1C
InChIInChI=1S/C11H21N3S/c1-4-11(12,5-2)7-13-6-10-9(3)14-8-15-10/h8,13H,4-7,12H2,1-3H3
InChIKeyLHTGPSMARHIROW-UHFFFAOYSA-N
XLogP2.06
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,3-trimethyl-1-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,3-diamine
CID 65267138
N'-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propylethane-1,2-diamine
CID 63283757
N-[[1-(aminomethyl)cyclopropyl]methyl]-1-(4-methyl-1,3-thiazol-5-yl)methanamine
CID 115453865
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(4-methyl-1,3-thiazol-5-yl)methanamine
CID 64540582
N-[(1-ethylcyclobutyl)methyl]-1-(4-methyl-1,3-thiazol-5-yl)methanamine
CID 115684518
2-tert-butylsulfanyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 115653284
3-cyclopropyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 115654281
2-[(4-methyl-1,3-thiazol-5-yl)methylamino]ethyl carbamate
CID 83202397
N-(2-amino-2-ethylbutyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119639748
[4-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]-1,3-thiazol-2-yl]methanamine
CID 66378687
N'-ethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-N'-propylethane-1,2-diamine
CID 115671365
2-methoxy-3,3-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butan-1-amine
CID 115667007

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine?
The IUPAC name of 2-ethyl-1-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine (CID 79814122) is 2-ethyl-1-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine.
What is the SMILES notation for 2-ethyl-1-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine?
The canonical SMILES for 2-ethyl-1-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine is CCC(N)(CC)CNCc1scnc1C.
What is the InChIKey of 2-ethyl-1-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine?
The InChIKey is LHTGPSMARHIROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-4-11(12,5-2)7-13-6-10-9(3)14-8-15-10/h8,13H,4-7,12H2,1-3H3.
What are the key properties of 2-ethyl-1-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine?
2-ethyl-1-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine has a molecular weight of 227.38 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine is sourced from PubChem (CID 79814122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).