(2-amino-3-methylphenyl)-(4-sulfanylpiperidin-1-yl)methanone

C13H18N2OS — CID 142233688

IUPAC(2-amino-3-methylphenyl)-(4-sulfanylpiperidin-1-yl)methanone
SMILESCc1cccc(C(=O)N2CCC(S)CC2)c1N
InChIInChI=1S/C13H18N2OS/c1-9-3-2-4-11(12(9)14)13(16)15-7-5-10(17)6-8-15/h2-4,10,17H,5-8,14H2,1H3
InChIKeyJVPPVLIGANDNJU-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.11
Rot. Bonds1

About (2-amino-3-methylphenyl)-(4-sulfanylpiperidin-1-yl)methanone

(2-amino-3-methylphenyl)-(4-sulfanylpiperidin-1-yl)methanone (PubChem CID 142233688) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is (2-amino-3-methylphenyl)-(4-sulfanylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-3-methylphenyl)-(4-sulfanylpiperidin-1-yl)methanone
PubChem CID142233688
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name(2-amino-3-methylphenyl)-(4-sulfanylpiperidin-1-yl)methanone
SMILESCc1cccc(C(=O)N2CCC(S)CC2)c1N
InChIInChI=1S/C13H18N2OS/c1-9-3-2-4-11(12(9)14)13(16)15-7-5-10(17)6-8-15/h2-4,10,17H,5-8,14H2,1H3
InChIKeyJVPPVLIGANDNJU-UHFFFAOYSA-N
XLogP2.11
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43133107
(2-amino-3-methylphenyl)-(4-tert-butylpiperidin-1-yl)methanone
CID 62091780
methyl 1-(2-amino-3-methylbenzoyl)piperidine-4-carboxylate
CID 60682146
(2-amino-3-methylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63972261
(2-amino-3-methylphenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114677500
(2-amino-3-methylphenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102954936
(2-amino-3-methylphenyl)-(3-azaspiro[5.5]undecan-3-yl)methanone
CID 62936838
(2-amino-3-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60682147
N-[1-(2-amino-3-methylbenzoyl)piperidin-3-yl]acetamide
CID 61109681
2-amino-3-methylbenzoic acid;azane
CID 69400013
methyl 1-(2-amino-3-methylbenzoyl)piperidine-3-carboxylate
CID 115532995
(4-aminopiperidin-1-yl)-(2-methylphenyl)methanone;hydrochloride
CID 119372796

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-methylphenyl)-(4-sulfanylpiperidin-1-yl)methanone?
The IUPAC name of (2-amino-3-methylphenyl)-(4-sulfanylpiperidin-1-yl)methanone (CID 142233688) is (2-amino-3-methylphenyl)-(4-sulfanylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-amino-3-methylphenyl)-(4-sulfanylpiperidin-1-yl)methanone?
The canonical SMILES for (2-amino-3-methylphenyl)-(4-sulfanylpiperidin-1-yl)methanone is Cc1cccc(C(=O)N2CCC(S)CC2)c1N.
What is the InChIKey of (2-amino-3-methylphenyl)-(4-sulfanylpiperidin-1-yl)methanone?
The InChIKey is JVPPVLIGANDNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9-3-2-4-11(12(9)14)13(16)15-7-5-10(17)6-8-15/h2-4,10,17H,5-8,14H2,1H3.
What are the key properties of (2-amino-3-methylphenyl)-(4-sulfanylpiperidin-1-yl)methanone?
(2-amino-3-methylphenyl)-(4-sulfanylpiperidin-1-yl)methanone has a molecular weight of 250.37 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-methylphenyl)-(4-sulfanylpiperidin-1-yl)methanone is sourced from PubChem (CID 142233688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).