N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide

C17H14ClN3O2S — CID 17100328

IUPACN-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3o2)c1
InChIInChI=1S/C17H14ClN3O2S/c1-9-3-6-14-15(7-9)23-16(21-14)12-8-11(4-5-13(12)18)20-17(24)19-10(2)22/h3-8H,1-2H3,(H2,19,20,22,24)
InChIKeySOJFRXCCQXBJPL-UHFFFAOYSA-N
MW359.84 g/mol
LogP4.29
Rot. Bonds2

About N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide

N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide (PubChem CID 17100328) has the molecular formula C17H14ClN3O2S and a molecular weight of 359.84 g/mol. Its IUPAC name is N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide
PubChem CID17100328
Molecular FormulaC17H14ClN3O2S
Molecular Weight359.84 g/mol
Exact Mass359.05
IUPAC NameN-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3o2)c1
InChIInChI=1S/C17H14ClN3O2S/c1-9-3-6-14-15(7-9)23-16(21-14)12-8-11(4-5-13(12)18)20-17(24)19-10(2)22/h3-8H,1-2H3,(H2,19,20,22,24)
InChIKeySOJFRXCCQXBJPL-UHFFFAOYSA-N
XLogP4.29
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 54.29
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-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 2278771
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 1048098
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-fluorobenzamide
CID 2278904
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-propan-2-ylbenzamide
CID 3125099
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzofuran-2-carboxamide
CID 3124109
(E)-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 135775829
5-chloro-N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-1-carboxamide
CID 17110541
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide
CID 1139490
2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 3531681
4-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 135775814
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17318649
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4567482

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide?
The IUPAC name of N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide (CID 17100328) is N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide?
The canonical SMILES for N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide is CC(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3o2)c1.
What is the InChIKey of N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide?
The InChIKey is SOJFRXCCQXBJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2S/c1-9-3-6-14-15(7-9)23-16(21-14)12-8-11(4-5-13(12)18)20-17(24)19-10(2)22/h3-8H,1-2H3,(H2,19,20,22,24).
What are the key properties of N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide?
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide has a molecular weight of 359.84 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 17100328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).