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

C9H17N3OS — CID 106381711

IUPAC4-[[4-(methylamino)butylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCNCCCCNCc1csc(=O)[nH]1
InChIInChI=1S/C9H17N3OS/c1-10-4-2-3-5-11-6-8-7-14-9(13)12-8/h7,10-11H,2-6H2,1H3,(H,12,13)
InChIKeyAIOWNHQUUSSRJB-UHFFFAOYSA-N
MW215.32 g/mol
LogP0.53
Rot. Bonds7

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

4-[[4-(methylamino)butylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106381711) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 4-[[4-(methylamino)butylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[4-(methylamino)butylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106381711
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name4-[[4-(methylamino)butylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCNCCCCNCc1csc(=O)[nH]1
InChIInChI=1S/C9H17N3OS/c1-10-4-2-3-5-11-6-8-7-14-9(13)12-8/h7,10-11H,2-6H2,1H3,(H,12,13)
InChIKeyAIOWNHQUUSSRJB-UHFFFAOYSA-N
XLogP0.53
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-fluoroethylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380671
4-[(3-fluoropropylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380734
4-[(3,3,3-trifluoropropylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380737
4-[(4,4,4-trifluorobutylamino)methyl]-3H-1,3-thiazol-2-one
CID 106380757
4-[[2-(2,2,2-trifluoroethylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381860
4-[1-(ethylamino)heptyl]-3H-1,3-thiazol-2-one
CID 68096802
4-[1-(prop-1-en-2-ylamino)heptyl]-3H-1,3-thiazol-2-one
CID 68096975
4-[(dimethylamino)methyl]-3H-1,3-thiazol-2-one
CID 119091330
N-(2,3-dihydro-1,3-thiazol-4-ylmethyl)-N-methylpropanamide
CID 129309953
4-[1,5-bis(methylamino)pentyl]-3H-1,3-thiazol-2-one;ethane
CID 144233749
4-Methyl-3-[2-(propan-2-ylamino)ethyl]-1,3-thiazol-2-one
CID 60671012
3-[2-(Tert-butylamino)ethyl]-4-methyl-1,3-thiazol-2-one
CID 60671313

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methylamino)butylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[4-(methylamino)butylamino]methyl]-3H-1,3-thiazol-2-one (CID 106381711) is 4-[[4-(methylamino)butylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[4-(methylamino)butylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[4-(methylamino)butylamino]methyl]-3H-1,3-thiazol-2-one is CNCCCCNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[[4-(methylamino)butylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is AIOWNHQUUSSRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-10-4-2-3-5-11-6-8-7-14-9(13)12-8/h7,10-11H,2-6H2,1H3,(H,12,13).
What are the key properties of 4-[[4-(methylamino)butylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[4-(methylamino)butylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 215.32 g/mol, XLogP of 0.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methylamino)butylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106381711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).