3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine

C9H16N2O2S2 — CID 61019602

IUPAC3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine
SMILESCc1ncc(CNCCCS(C)(=O)=O)s1
InChIInChI=1S/C9H16N2O2S2/c1-8-11-7-9(14-8)6-10-4-3-5-15(2,12)13/h7,10H,3-6H2,1-2H3
InChIKeyUYLZYYRUBVHVDO-UHFFFAOYSA-N
MW248.37 g/mol
LogP0.98
Rot. Bonds6

About 3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine

3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine (PubChem CID 61019602) has the molecular formula C9H16N2O2S2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine
PubChem CID61019602
Molecular FormulaC9H16N2O2S2
Molecular Weight248.37 g/mol
Exact Mass248.07
IUPAC Name3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine
SMILESCc1ncc(CNCCCS(C)(=O)=O)s1
InChIInChI=1S/C9H16N2O2S2/c1-8-11-7-9(14-8)6-10-4-3-5-15(2,12)13/h7,10H,3-6H2,1-2H3
InChIKeyUYLZYYRUBVHVDO-UHFFFAOYSA-N
XLogP0.98
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine
CID 60937078
N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanesulfonamide
CID 61384794
N-[(2-methyl-1,3-thiazol-5-yl)methyl]hex-5-yn-1-amine
CID 115694172
3-cyclopropyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 115639558
ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 64579885
N,N-dimethyl-5-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-2-amine;hydrochloride
CID 115596007
2-methyl-N'-[(2-methyl-1,3-thiazol-5-yl)methyl]pentane-1,5-diamine
CID 82682944
3-(3,5-dimethylpyrazol-1-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 115582616
3-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,3-diamine
CID 64677698
tert-butyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propyl]carbamate
CID 78943314
N-cyclopropyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanamide
CID 112728360
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-propoxyethanamine
CID 106451759

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine?
The IUPAC name of 3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine (CID 61019602) is 3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine?
The canonical SMILES for 3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine is Cc1ncc(CNCCCS(C)(=O)=O)s1.
What is the InChIKey of 3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine?
The InChIKey is UYLZYYRUBVHVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S2/c1-8-11-7-9(14-8)6-10-4-3-5-15(2,12)13/h7,10H,3-6H2,1-2H3.
What are the key properties of 3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine?
3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine has a molecular weight of 248.37 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 61019602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).