4-[[2-(aminomethyl)butylamino]methyl]-3H-1,3-thiazol-2-one

C9H17N3OS — CID 106381755

IUPAC4-[[2-(aminomethyl)butylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCCC(CN)CNCc1csc(=O)[nH]1
InChIInChI=1S/C9H17N3OS/c1-2-7(3-10)4-11-5-8-6-14-9(13)12-8/h6-7,11H,2-5,10H2,1H3,(H,12,13)
InChIKeyQFABWFZUKOGQEQ-UHFFFAOYSA-N
MW215.32 g/mol
LogP0.51
Rot. Bonds6

About 4-[[2-(aminomethyl)butylamino]methyl]-3H-1,3-thiazol-2-one

4-[[2-(aminomethyl)butylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106381755) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)butylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[2-(aminomethyl)butylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106381755
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name4-[[2-(aminomethyl)butylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCCC(CN)CNCc1csc(=O)[nH]1
InChIInChI=1S/C9H17N3OS/c1-2-7(3-10)4-11-5-8-6-14-9(13)12-8/h6-7,11H,2-5,10H2,1H3,(H,12,13)
InChIKeyQFABWFZUKOGQEQ-UHFFFAOYSA-N
XLogP0.51
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-3-[2-(propylamino)ethyl]-1,3-thiazol-2-one
CID 60671974
4-Methyl-3-(pyrrolidin-3-ylmethyl)-1,3-thiazol-2-one
CID 62371783
4-Methyl-3-[2-methyl-3-(propylamino)propyl]-1,3-thiazol-2-one
CID 64231465
4-Methyl-3-[2-methyl-3-(methylamino)propyl]-1,3-thiazol-2-one
CID 64231688
4-Methyl-3-[2-methyl-3-(propan-2-ylamino)propyl]-1,3-thiazol-2-one
CID 64231689
3-[3-(Ethylamino)-2-methylpropyl]-4-methyl-1,3-thiazol-2-one
CID 64231690
3-[3-(Tert-butylamino)-2-methylpropyl]-4-methyl-1,3-thiazol-2-one
CID 64231691
4-(ethylaminomethyl)-3H-1,3-thiazol-2-one
CID 81463363
4-(propylaminomethyl)-3H-1,3-thiazol-2-one
CID 81463456
3-(1-Amino-2-methylbutan-2-yl)-4-methyl-1,3-thiazol-2-one
CID 82506171
3-[2-(Ethylaminomethyl)prop-2-enyl]-4-methyl-1,3-thiazol-2-one
CID 103071944
4-Methyl-3-[2-(propylaminomethyl)prop-2-enyl]-1,3-thiazol-2-one
CID 103071947

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)butylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[2-(aminomethyl)butylamino]methyl]-3H-1,3-thiazol-2-one (CID 106381755) is 4-[[2-(aminomethyl)butylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[2-(aminomethyl)butylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[2-(aminomethyl)butylamino]methyl]-3H-1,3-thiazol-2-one is CCC(CN)CNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[[2-(aminomethyl)butylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is QFABWFZUKOGQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-2-7(3-10)4-11-5-8-6-14-9(13)12-8/h6-7,11H,2-5,10H2,1H3,(H,12,13).
What are the key properties of 4-[[2-(aminomethyl)butylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[2-(aminomethyl)butylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 215.32 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)butylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106381755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).