N-[[5-(4-methoxy-2-pyridinyl)-2-methylphenyl]carbamothioyl]benzamide

C21H19N3O2S — CID 18631007

IUPACN-[[5-(4-methoxy-2-pyridinyl)-2-methylphenyl]carbamothioyl]benzamide
SMILESCOc1ccnc(-c2ccc(C)c(NC(=S)NC(=O)c3ccccc3)c2)c1
InChIInChI=1S/C21H19N3O2S/c1-14-8-9-16(19-13-17(26-2)10-11-22-19)12-18(14)23-21(27)24-20(25)15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,23,24,25,27)
InChIKeyUVTZRKKEPHPFBB-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.19
Rot. Bonds4

About N-[[5-(4-methoxy-2-pyridinyl)-2-methylphenyl]carbamothioyl]benzamide

N-[[5-(4-methoxy-2-pyridinyl)-2-methylphenyl]carbamothioyl]benzamide (PubChem CID 18631007) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-[[5-(4-methoxy-2-pyridinyl)-2-methylphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[5-(4-methoxy-2-pyridinyl)-2-methylphenyl]carbamothioyl]benzamide
PubChem CID18631007
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC NameN-[[5-(4-methoxy-2-pyridinyl)-2-methylphenyl]carbamothioyl]benzamide
SMILESCOc1ccnc(-c2ccc(C)c(NC(=S)NC(=O)c3ccccc3)c2)c1
InChIInChI=1S/C21H19N3O2S/c1-14-8-9-16(19-13-17(26-2)10-11-22-19)12-18(14)23-21(27)24-20(25)15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,23,24,25,27)
InChIKeyUVTZRKKEPHPFBB-UHFFFAOYSA-N
XLogP4.19
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,5-dimethylphenyl)carbamothioyl]-3-methoxybenzamide
CID 881943
N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 2920046
N-[(2,5-dimethyl-4-pyridinyl)carbamothioyl]benzamide
CID 163254012
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
CID 28686841
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 17092510
N-[(2,5-dimethylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952984
3-methoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17103003
N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide
CID 4265600
N-[(5-methoxy-2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 90404247
N-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide
CID 58910568
4-tert-butyl-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 4027853
N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]-4-phenylbenzamide
CID 1344932

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methoxy-2-pyridinyl)-2-methylphenyl]carbamothioyl]benzamide?
The IUPAC name of N-[[5-(4-methoxy-2-pyridinyl)-2-methylphenyl]carbamothioyl]benzamide (CID 18631007) is N-[[5-(4-methoxy-2-pyridinyl)-2-methylphenyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[5-(4-methoxy-2-pyridinyl)-2-methylphenyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[5-(4-methoxy-2-pyridinyl)-2-methylphenyl]carbamothioyl]benzamide is COc1ccnc(-c2ccc(C)c(NC(=S)NC(=O)c3ccccc3)c2)c1.
What is the InChIKey of N-[[5-(4-methoxy-2-pyridinyl)-2-methylphenyl]carbamothioyl]benzamide?
The InChIKey is UVTZRKKEPHPFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-14-8-9-16(19-13-17(26-2)10-11-22-19)12-18(14)23-21(27)24-20(25)15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,23,24,25,27).
What are the key properties of N-[[5-(4-methoxy-2-pyridinyl)-2-methylphenyl]carbamothioyl]benzamide?
N-[[5-(4-methoxy-2-pyridinyl)-2-methylphenyl]carbamothioyl]benzamide has a molecular weight of 377.47 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methoxy-2-pyridinyl)-2-methylphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 18631007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).