3-methylsulfinyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine

C9H16N2OS2 — CID 115711563

IUPAC3-methylsulfinyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine
SMILESCC(CCNCc1nccs1)S(C)=O
InChIInChI=1S/C9H16N2OS2/c1-8(14(2)12)3-4-10-7-9-11-5-6-13-9/h5-6,8,10H,3-4,7H2,1-2H3
InChIKeyTYUHXHIWDGCIMB-UHFFFAOYSA-N
MW232.37 g/mol
LogP1.39
Rot. Bonds6

About 3-methylsulfinyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine

3-methylsulfinyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine (PubChem CID 115711563) has the molecular formula C9H16N2OS2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 3-methylsulfinyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name3-methylsulfinyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine
PubChem CID115711563
Molecular FormulaC9H16N2OS2
Molecular Weight232.37 g/mol
Exact Mass232.07
IUPAC Name3-methylsulfinyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine
SMILESCC(CCNCc1nccs1)S(C)=O
InChIInChI=1S/C9H16N2OS2/c1-8(14(2)12)3-4-10-7-9-11-5-6-13-9/h5-6,8,10H,3-4,7H2,1-2H3
InChIKeyTYUHXHIWDGCIMB-UHFFFAOYSA-N
XLogP1.39
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfonyl-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 61283283
N-methyl-N'-(1,3-thiazol-2-ylmethyl)propane-1,3-diamine
CID 21021493
2-methyl-N-(1,3-thiazol-2-ylmethyl)pentan-1-amine
CID 61286207
1-(1,3-thiazol-2-ylmethylamino)propan-2-ol;dihydrochloride
CID 56773666
N-butan-2-yl-3-(1,3-thiazol-2-ylmethylamino)propanamide
CID 63002028
N-(1-benzothiophen-3-ylmethyl)-3-methylsulfinylbutan-1-amine
CID 115711799
2-methyl-N'-(1,3-thiazol-2-ylmethyl)propane-1,3-diamine
CID 62669491
2-(1,3-thiazol-2-ylmethylamino)ethylurea
CID 83110656
5-[(3-methylsulfinylbutylamino)methyl]thiophene-2-carboxylic acid
CID 103264674
2,2-dimethyl-N-(1,3-thiazol-2-ylmethyl)propan-1-amine
CID 61326610
N-tert-butyl-3-(1,3-thiazol-2-ylmethylamino)propanamide
CID 115615772
6-bromo-N-(1,3-thiazol-2-ylmethyl)hexan-1-amine
CID 107844633

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine?
The IUPAC name of 3-methylsulfinyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine (CID 115711563) is 3-methylsulfinyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine.
What is the SMILES notation for 3-methylsulfinyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine?
The canonical SMILES for 3-methylsulfinyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine is CC(CCNCc1nccs1)S(C)=O.
What is the InChIKey of 3-methylsulfinyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine?
The InChIKey is TYUHXHIWDGCIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS2/c1-8(14(2)12)3-4-10-7-9-11-5-6-13-9/h5-6,8,10H,3-4,7H2,1-2H3.
What are the key properties of 3-methylsulfinyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine?
3-methylsulfinyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine has a molecular weight of 232.37 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinyl-N-(1,3-thiazol-2-ylmethyl)butan-1-amine is sourced from PubChem (CID 115711563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).