N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide

C22H17N3O2S — CID 1018550

IUPACN-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
SMILESCc1c(NC(=S)NC(=O)c2ccccc2)cccc1-c1nc2ccccc2o1
InChIInChI=1S/C22H17N3O2S/c1-14-16(21-23-18-11-5-6-13-19(18)27-21)10-7-12-17(14)24-22(28)25-20(26)15-8-3-2-4-9-15/h2-13H,1H3,(H2,24,25,26,28)
InChIKeyPIRIAESXQYKALL-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.93
Rot. Bonds3

About N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide

N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide (PubChem CID 1018550) has the molecular formula C22H17N3O2S and a molecular weight of 387.46 g/mol. Its IUPAC name is N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
PubChem CID1018550
Molecular FormulaC22H17N3O2S
Molecular Weight387.46 g/mol
Exact Mass387.10
IUPAC NameN-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
SMILESCc1c(NC(=S)NC(=O)c2ccccc2)cccc1-c1nc2ccccc2o1
InChIInChI=1S/C22H17N3O2S/c1-14-16(21-23-18-11-5-6-13-19(18)27-21)10-7-12-17(14)24-22(28)25-20(26)15-8-3-2-4-9-15/h2-13H,1H3,(H2,24,25,26,28)
InChIKeyPIRIAESXQYKALL-UHFFFAOYSA-N
XLogP4.93
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.93
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-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide
CID 1340129
4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate
CID 21211855
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methoxybenzamide
CID 1215864
4-tert-butyl-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 2298980
N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17114083
N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 712724
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17314447
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2,2,2-trifluoroacetamide
CID 9185237
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methylpropanamide
CID 6460335
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide
CID 3364996
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 1138933
N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
CID 1139375

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide?
The IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide (CID 1018550) is N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide is Cc1c(NC(=S)NC(=O)c2ccccc2)cccc1-c1nc2ccccc2o1.
What is the InChIKey of N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide?
The InChIKey is PIRIAESXQYKALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2S/c1-14-16(21-23-18-11-5-6-13-19(18)27-21)10-7-12-17(14)24-22(28)25-20(26)15-8-3-2-4-9-15/h2-13H,1H3,(H2,24,25,26,28).
What are the key properties of N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide?
N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide has a molecular weight of 387.46 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1018550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).