3-methyl-2-sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide

C12H18N2OS2 — CID 107025752

IUPAC3-methyl-2-sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
SMILESCC(C)C(S)C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C12H18N2OS2/c1-7(2)10(16)11(15)14-12-13-8-5-3-4-6-9(8)17-12/h7,10,16H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyMSTQNKOHLCENRY-UHFFFAOYSA-N
MW270.42 g/mol
LogP2.91
Rot. Bonds3

About 3-methyl-2-sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide

3-methyl-2-sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide (PubChem CID 107025752) has the molecular formula C12H18N2OS2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 3-methyl-2-sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name3-methyl-2-sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
PubChem CID107025752
Molecular FormulaC12H18N2OS2
Molecular Weight270.42 g/mol
Exact Mass270.09
IUPAC Name3-methyl-2-sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
SMILESCC(C)C(S)C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C12H18N2OS2/c1-7(2)10(16)11(15)14-12-13-8-5-3-4-6-9(8)17-12/h7,10,16H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyMSTQNKOHLCENRY-UHFFFAOYSA-N
XLogP2.91
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 119290962
(2R)-2-amino-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-methylbutanamide
CID 79013354
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119743818
(2S)-2-amino-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-4-methylpentanamide
CID 119743841
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
(2S)-2-(3,5-dimethylphenoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 40784150
2-amino-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-methylpentanamide
CID 54963199
(2S)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-(methanesulfonamido)propanamide
CID 94155244
2-amino-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pentanamide
CID 119277043
2-methylpropyl N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]carbamate
CID 7405685
2-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 86768177
4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
CID 40620562

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 3-methyl-2-sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide (CID 107025752) is 3-methyl-2-sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 3-methyl-2-sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 3-methyl-2-sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide is CC(C)C(S)C(=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 3-methyl-2-sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is MSTQNKOHLCENRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS2/c1-7(2)10(16)11(15)14-12-13-8-5-3-4-6-9(8)17-12/h7,10,16H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of 3-methyl-2-sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide?
3-methyl-2-sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 270.42 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 107025752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).