N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-iodobenzamide

C23H18IN3O2S — CID 3389740

IUPACN-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-iodobenzamide
SMILESCc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(I)cc4)ccc3o2)cc1C
InChIInChI=1S/C23H18IN3O2S/c1-13-3-4-16(11-14(13)2)22-26-19-12-18(9-10-20(19)29-22)25-23(30)27-21(28)15-5-7-17(24)8-6-15/h3-12H,1-2H3,(H2,25,27,28,30)
InChIKeySTQRNDPBVHLNAA-UHFFFAOYSA-N
MW527.39 g/mol
LogP5.84
Rot. Bonds3

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

N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-iodobenzamide (PubChem CID 3389740) has the molecular formula C23H18IN3O2S and a molecular weight of 527.39 g/mol. Its IUPAC name is N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-iodobenzamide
PubChem CID3389740
Molecular FormulaC23H18IN3O2S
Molecular Weight527.39 g/mol
Exact Mass527.02
IUPAC NameN-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-iodobenzamide
SMILESCc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(I)cc4)ccc3o2)cc1C
InChIInChI=1S/C23H18IN3O2S/c1-13-3-4-16(11-14(13)2)22-26-19-12-18(9-10-20(19)29-22)25-23(30)27-21(28)15-5-7-17(24)8-6-15/h3-12H,1-2H3,(H2,25,27,28,30)
InChIKeySTQRNDPBVHLNAA-UHFFFAOYSA-N
XLogP5.84
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.39
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-N-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17315194
3-bromo-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 3387967
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide
CID 5117103
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 1299422
N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide
CID 3395409
5-bromo-2-chloro-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 3389820
4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 5254350
4-iodo-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 23879627
3-[(2S)-butan-2-yl]oxy-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 39367733
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113649
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide
CID 2279569

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-iodobenzamide?
The IUPAC name of N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-iodobenzamide (CID 3389740) is N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-iodobenzamide.
What is the SMILES notation for N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-iodobenzamide?
The canonical SMILES for N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-iodobenzamide is Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(I)cc4)ccc3o2)cc1C.
What is the InChIKey of N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-iodobenzamide?
The InChIKey is STQRNDPBVHLNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18IN3O2S/c1-13-3-4-16(11-14(13)2)22-26-19-12-18(9-10-20(19)29-22)25-23(30)27-21(28)15-5-7-17(24)8-6-15/h3-12H,1-2H3,(H2,25,27,28,30).
What are the key properties of N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-iodobenzamide?
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-iodobenzamide has a molecular weight of 527.39 g/mol, XLogP of 5.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-iodobenzamide is sourced from PubChem (CID 3389740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).