4-tert-butyl-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide

C26H24ClN3O2S — CID 2298980

IUPAC4-tert-butyl-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
SMILESCc1c(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C26H24ClN3O2S/c1-15-19(24-28-21-14-18(27)12-13-22(21)32-24)6-5-7-20(15)29-25(33)30-23(31)16-8-10-17(11-9-16)26(2,3)4/h5-14H,1-4H3,(H2,29,30,31,33)
InChIKeyFCEWCTZOVJREAZ-UHFFFAOYSA-N
MW478.02 g/mol
LogP6.88
Rot. Bonds3

About 4-tert-butyl-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide

4-tert-butyl-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide (PubChem CID 2298980) has the molecular formula C26H24ClN3O2S and a molecular weight of 478.02 g/mol. Its IUPAC name is 4-tert-butyl-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
PubChem CID2298980
Molecular FormulaC26H24ClN3O2S
Molecular Weight478.02 g/mol
Exact Mass477.13
IUPAC Name4-tert-butyl-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
SMILESCc1c(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C26H24ClN3O2S/c1-15-19(24-28-21-14-18(27)12-13-22(21)32-24)6-5-7-20(15)29-25(33)30-23(31)16-8-10-17(11-9-16)26(2,3)4/h5-14H,1-4H3,(H2,29,30,31,33)
InChIKeyFCEWCTZOVJREAZ-UHFFFAOYSA-N
XLogP6.88
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.02
LogP ≤ 56.88
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

4-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide;hydrate
CID 21211855
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 1138933
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17314447
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methylbutanamide
CID 1048095
N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 1018550
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 1344844
3-chloro-N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methylbenzamide
CID 2911857
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]propanamide
CID 5343935
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-fluorobenzamide
CID 1497023
N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide
CID 1340129
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-methoxybenzamide
CID 1367030
N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22782453

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide (CID 2298980) is 4-tert-butyl-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide is Cc1c(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc2cc(Cl)ccc2o1.
What is the InChIKey of 4-tert-butyl-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide?
The InChIKey is FCEWCTZOVJREAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2S/c1-15-19(24-28-21-14-18(27)12-13-22(21)32-24)6-5-7-20(15)29-25(33)30-23(31)16-8-10-17(11-9-16)26(2,3)4/h5-14H,1-4H3,(H2,29,30,31,33).
What are the key properties of 4-tert-butyl-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide?
4-tert-butyl-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide has a molecular weight of 478.02 g/mol, XLogP of 6.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2298980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).