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

C24H20IN3O2S — CID 23879627

IUPAC4-iodo-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(I)cc4)c3)nc2c1
InChIInChI=1S/C24H20IN3O2S/c1-14(2)16-8-11-21-20(13-16)27-23(30-21)17-4-3-5-19(12-17)26-24(31)28-22(29)15-6-9-18(25)10-7-15/h3-14H,1-2H3,(H2,26,28,29,31)
InChIKeyIYOOPJQDWYEMNR-UHFFFAOYSA-N
MW541.41 g/mol
LogP6.35
Rot. Bonds4

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

4-iodo-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 23879627) has the molecular formula C24H20IN3O2S and a molecular weight of 541.41 g/mol. Its IUPAC name is 4-iodo-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-iodo-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID23879627
Molecular FormulaC24H20IN3O2S
Molecular Weight541.41 g/mol
Exact Mass541.03
IUPAC Name4-iodo-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(I)cc4)c3)nc2c1
InChIInChI=1S/C24H20IN3O2S/c1-14(2)16-8-11-21-20(13-16)27-23(30-21)17-4-3-5-19(12-17)26-24(31)28-22(29)15-6-9-18(25)10-7-15/h3-14H,1-2H3,(H2,26,28,29,31)
InChIKeyIYOOPJQDWYEMNR-UHFFFAOYSA-N
XLogP6.35
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.41
LogP ≤ 56.35
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

N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-iodobenzamide
CID 3389740
5-(4-chlorophenyl)-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 23882674
4-ethyl-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 15987513
3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3361312
3-bromo-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 98095987
N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3339928
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide
CID 43914861
4-ethyl-N-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17315194
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 43913624
N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 1016760
2,2,2-trifluoro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 9185231
3-methyl-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]butanamide
CID 23766038

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-iodo-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (CID 23879627) is 4-iodo-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-iodo-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-iodo-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is CC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(I)cc4)c3)nc2c1.
What is the InChIKey of 4-iodo-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is IYOOPJQDWYEMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20IN3O2S/c1-14(2)16-8-11-21-20(13-16)27-23(30-21)17-4-3-5-19(12-17)26-24(31)28-22(29)15-6-9-18(25)10-7-15/h3-14H,1-2H3,(H2,26,28,29,31).
What are the key properties of 4-iodo-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
4-iodo-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 541.41 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 23879627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).