N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide

C23H19N3O2S — CID 19631064

IUPACN-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)c1
InChIInChI=1S/C23H19N3O2S/c1-14-11-15(2)13-17(12-14)21(27)26-23(29)24-18-9-7-16(8-10-18)22-25-19-5-3-4-6-20(19)28-22/h3-13H,1-2H3,(H2,24,26,27,29)
InChIKeyGRLUNTIJPBXTKO-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.24
Rot. Bonds3

About N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide

N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide (PubChem CID 19631064) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
PubChem CID19631064
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC NameN-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)c1
InChIInChI=1S/C23H19N3O2S/c1-14-11-15(2)13-17(12-14)21(27)26-23(29)24-18-9-7-16(8-10-18)22-25-19-5-3-4-6-20(19)28-22/h3-13H,1-2H3,(H2,24,26,27,29)
InChIKeyGRLUNTIJPBXTKO-UHFFFAOYSA-N
XLogP5.24
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.24
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-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22779097
3,5-dimethyl-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 22782709
3,5-dimethyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 19631155
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethylbenzamide
CID 23097878
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylpropanamide
CID 17099655
3-chloro-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278747
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide;hydrate
CID 21211873
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 5144160
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 17115130
3,4-dichloro-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17104608
N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17098774

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide (CID 19631064) is N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)c1.
What is the InChIKey of N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide?
The InChIKey is GRLUNTIJPBXTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-14-11-15(2)13-17(12-14)21(27)26-23(29)24-18-9-7-16(8-10-18)22-25-19-5-3-4-6-20(19)28-22/h3-13H,1-2H3,(H2,24,26,27,29).
What are the key properties of N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide?
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide has a molecular weight of 401.49 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 19631064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).