N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide

C25H23N3O2S — CID 22779097

IUPACN-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)c1
InChIInChI=1S/C25H23N3O2S/c1-14-9-15(2)11-19(10-14)23(29)28-25(31)26-20-7-5-18(6-8-20)24-27-21-12-16(3)17(4)13-22(21)30-24/h5-13H,1-4H3,(H2,26,28,29,31)
InChIKeyDTPBCYWDNMOWTR-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.86
Rot. Bonds3

About N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide

N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide (PubChem CID 22779097) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
PubChem CID22779097
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC NameN-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)c1
InChIInChI=1S/C25H23N3O2S/c1-14-9-15(2)11-19(10-14)23(29)28-25(31)26-20-7-5-18(6-8-20)24-27-21-12-16(3)17(4)13-22(21)30-24/h5-13H,1-4H3,(H2,26,28,29,31)
InChIKeyDTPBCYWDNMOWTR-UHFFFAOYSA-N
XLogP5.86
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.86
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-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 19631064
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 2284222
2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279735
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-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 17092510
4-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]butanamide
CID 7325850
N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 17115130
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethylbenzamide
CID 23097878
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide
CID 1209262
N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22782453
3-bromo-4-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2281382

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide (CID 22779097) is N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)c1.
What is the InChIKey of N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide?
The InChIKey is DTPBCYWDNMOWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-14-9-15(2)11-19(10-14)23(29)28-25(31)26-20-7-5-18(6-8-20)24-27-21-12-16(3)17(4)13-22(21)30-24/h5-13H,1-4H3,(H2,26,28,29,31).
What are the key properties of N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide?
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide has a molecular weight of 429.55 g/mol, XLogP of 5.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 22779097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).