2,2-dimethyl-N-pentylthiochromene-3-carboxamide

C17H23NOS — CID 143612771

IUPAC2,2-dimethyl-N-pentylthiochromene-3-carboxamide
SMILESCCCCCNC(=O)C1=Cc2ccccc2SC1(C)C
InChIInChI=1S/C17H23NOS/c1-4-5-8-11-18-16(19)14-12-13-9-6-7-10-15(13)20-17(14,2)3/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,18,19)
InChIKeyHZOIANJWSRPASA-UHFFFAOYSA-N
MW289.44 g/mol
LogP4.26
Rot. Bonds5

About 2,2-dimethyl-N-pentylthiochromene-3-carboxamide

2,2-dimethyl-N-pentylthiochromene-3-carboxamide (PubChem CID 143612771) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is 2,2-dimethyl-N-pentylthiochromene-3-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-N-pentylthiochromene-3-carboxamide
PubChem CID143612771
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC Name2,2-dimethyl-N-pentylthiochromene-3-carboxamide
SMILESCCCCCNC(=O)C1=Cc2ccccc2SC1(C)C
InChIInChI=1S/C17H23NOS/c1-4-5-8-11-18-16(19)14-12-13-9-6-7-10-15(13)20-17(14,2)3/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,18,19)
InChIKeyHZOIANJWSRPASA-UHFFFAOYSA-N
XLogP4.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-undecylbenzamide
CID 3373978
2-(pentylcarbamoyl)benzoate
CID 7429981
N-hexyl-2-methylbenzamide
CID 3017102
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
2-amino-N-dodecylbenzamide
CID 54099396
N-octadecyl-2-(trifluoromethyl)benzamide
CID 91726413
4-fluoro-N-pentylnaphthalene-1-carboxamide
CID 114088205
N-hexadecyl-2-(trifluoromethyl)benzamide
CID 91726412
2,3-difluoro-N-pentylbenzamide
CID 62649821
2-(hydroxymethyl)-N-tetradecylbenzamide
CID 23299401
N-dodecylnaphthalene-1-carboxamide
CID 4278758

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-pentylthiochromene-3-carboxamide?
The IUPAC name of 2,2-dimethyl-N-pentylthiochromene-3-carboxamide (CID 143612771) is 2,2-dimethyl-N-pentylthiochromene-3-carboxamide.
What is the SMILES notation for 2,2-dimethyl-N-pentylthiochromene-3-carboxamide?
The canonical SMILES for 2,2-dimethyl-N-pentylthiochromene-3-carboxamide is CCCCCNC(=O)C1=Cc2ccccc2SC1(C)C.
What is the InChIKey of 2,2-dimethyl-N-pentylthiochromene-3-carboxamide?
The InChIKey is HZOIANJWSRPASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-4-5-8-11-18-16(19)14-12-13-9-6-7-10-15(13)20-17(14,2)3/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,18,19).
What are the key properties of 2,2-dimethyl-N-pentylthiochromene-3-carboxamide?
2,2-dimethyl-N-pentylthiochromene-3-carboxamide has a molecular weight of 289.44 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-pentylthiochromene-3-carboxamide is sourced from PubChem (CID 143612771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).