4,5-dimethyl-N-phenyl-3,6-dihydro-2H-thiopyran-2-carboxamide

C14H17NOS — CID 13308369

IUPAC4,5-dimethyl-N-phenyl-3,6-dihydro-2H-thiopyran-2-carboxamide
SMILESCC1=C(C)CC(C(=O)Nc2ccccc2)SC1
InChIInChI=1S/C14H17NOS/c1-10-8-13(17-9-11(10)2)14(16)15-12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3,(H,15,16)
InChIKeyOHADKYVRGRMUFR-UHFFFAOYSA-N
MW247.36 g/mol
LogP3.47
Rot. Bonds2

About 4,5-dimethyl-N-phenyl-3,6-dihydro-2H-thiopyran-2-carboxamide

4,5-dimethyl-N-phenyl-3,6-dihydro-2H-thiopyran-2-carboxamide (PubChem CID 13308369) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 4,5-dimethyl-N-phenyl-3,6-dihydro-2H-thiopyran-2-carboxamide.

Molecular Properties

Compound Name4,5-dimethyl-N-phenyl-3,6-dihydro-2H-thiopyran-2-carboxamide
PubChem CID13308369
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name4,5-dimethyl-N-phenyl-3,6-dihydro-2H-thiopyran-2-carboxamide
SMILESCC1=C(C)CC(C(=O)Nc2ccccc2)SC1
InChIInChI=1S/C14H17NOS/c1-10-8-13(17-9-11(10)2)14(16)15-12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3,(H,15,16)
InChIKeyOHADKYVRGRMUFR-UHFFFAOYSA-N
XLogP3.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-methyl-N-phenyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 25399675
sodium;3,4-dimethyl-N-phenylcyclohex-3-ene-1-carboxamide;hydroxymethanone
CID 23690649
N-(4-chlorophenyl)-5-oxo-1,2-dihydro-3-benzothiepine-2-carboxamide
CID 57137379
N-phenyl-2,3-dihydro-1H-indene-2-carboxamide
CID 112520410
3-methyl-N-phenylcyclobutane-1-carboxamide
CID 121011883
cis-(1R,3S)-3-(1,3-dithian-2-yl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide
CID 15317049
(1R,6S)-6-[(4-carbamoylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2271070
trans-(1R,2R)-1-N,2-N-diphenylcyclohexane-1,2-dicarboxamide
CID 15685590
2,5-dioxo-N-phenylcyclopentane-1-carboxamide
CID 75388196
(1R,6R)-6-[(4-fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 802021
(6R)-3-methyl-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 699214
N-(4-acetamidophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309078

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-N-phenyl-3,6-dihydro-2H-thiopyran-2-carboxamide?
The IUPAC name of 4,5-dimethyl-N-phenyl-3,6-dihydro-2H-thiopyran-2-carboxamide (CID 13308369) is 4,5-dimethyl-N-phenyl-3,6-dihydro-2H-thiopyran-2-carboxamide.
What is the SMILES notation for 4,5-dimethyl-N-phenyl-3,6-dihydro-2H-thiopyran-2-carboxamide?
The canonical SMILES for 4,5-dimethyl-N-phenyl-3,6-dihydro-2H-thiopyran-2-carboxamide is CC1=C(C)CC(C(=O)Nc2ccccc2)SC1.
What is the InChIKey of 4,5-dimethyl-N-phenyl-3,6-dihydro-2H-thiopyran-2-carboxamide?
The InChIKey is OHADKYVRGRMUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-10-8-13(17-9-11(10)2)14(16)15-12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3,(H,15,16).
What are the key properties of 4,5-dimethyl-N-phenyl-3,6-dihydro-2H-thiopyran-2-carboxamide?
4,5-dimethyl-N-phenyl-3,6-dihydro-2H-thiopyran-2-carboxamide has a molecular weight of 247.36 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-N-phenyl-3,6-dihydro-2H-thiopyran-2-carboxamide is sourced from PubChem (CID 13308369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).