N-[(3-ethyl-6-methyl-2-pyridinyl)carbamothioyl]benzamide

C16H17N3OS — CID 126619395

IUPACN-[(3-ethyl-6-methyl-2-pyridinyl)carbamothioyl]benzamide
SMILESCCc1ccc(C)nc1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C16H17N3OS/c1-3-12-10-9-11(2)17-14(12)18-16(21)19-15(20)13-7-5-4-6-8-13/h4-10H,3H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyFEDGNNKCAZALHJ-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.08
Rot. Bonds3

About N-[(3-ethyl-6-methyl-2-pyridinyl)carbamothioyl]benzamide

N-[(3-ethyl-6-methyl-2-pyridinyl)carbamothioyl]benzamide (PubChem CID 126619395) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is N-[(3-ethyl-6-methyl-2-pyridinyl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(3-ethyl-6-methyl-2-pyridinyl)carbamothioyl]benzamide
PubChem CID126619395
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC NameN-[(3-ethyl-6-methyl-2-pyridinyl)carbamothioyl]benzamide
SMILESCCc1ccc(C)nc1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C16H17N3OS/c1-3-12-10-9-11(2)17-14(12)18-16(21)19-15(20)13-7-5-4-6-8-13/h4-10H,3H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyFEDGNNKCAZALHJ-UHFFFAOYSA-N
XLogP3.08
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide
CID 21314078
N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1314274
N-[(3-methoxypyrazin-2-yl)carbamothioyl]benzamide
CID 14460673
N-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamothioyl]benzamide
CID 693358
N-[(2,5-dimethyl-4-pyridinyl)carbamothioyl]benzamide
CID 163254012
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propoxybenzamide
CID 17018382
N-[(4-chloro-6-methoxy-2-methylpyrimidin-5-yl)carbamothioyl]benzamide
CID 11078231
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]benzamide
CID 2279651
N-[[2-(2-methylphenyl)phenyl]carbamothioyl]benzamide
CID 15175518
5-(benzoylcarbamothioylamino)-3H-1,3-azaphosphole-4-carboxamide
CID 54016181
4-chloro-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide
CID 880481

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-6-methyl-2-pyridinyl)carbamothioyl]benzamide?
The IUPAC name of N-[(3-ethyl-6-methyl-2-pyridinyl)carbamothioyl]benzamide (CID 126619395) is N-[(3-ethyl-6-methyl-2-pyridinyl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(3-ethyl-6-methyl-2-pyridinyl)carbamothioyl]benzamide?
The canonical SMILES for N-[(3-ethyl-6-methyl-2-pyridinyl)carbamothioyl]benzamide is CCc1ccc(C)nc1NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of N-[(3-ethyl-6-methyl-2-pyridinyl)carbamothioyl]benzamide?
The InChIKey is FEDGNNKCAZALHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-3-12-10-9-11(2)17-14(12)18-16(21)19-15(20)13-7-5-4-6-8-13/h4-10H,3H2,1-2H3,(H2,17,18,19,20,21).
What are the key properties of N-[(3-ethyl-6-methyl-2-pyridinyl)carbamothioyl]benzamide?
N-[(3-ethyl-6-methyl-2-pyridinyl)carbamothioyl]benzamide has a molecular weight of 299.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-6-methyl-2-pyridinyl)carbamothioyl]benzamide is sourced from PubChem (CID 126619395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).