N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide

C22H15Cl2N3O2S — CID 2282337

IUPACN-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)cc1
InChIInChI=1S/C22H15Cl2N3O2S/c1-12-2-4-13(5-3-12)20(28)27-22(30)25-16-8-6-14(7-9-16)21-26-18-11-15(23)10-17(24)19(18)29-21/h2-11H,1H3,(H2,25,27,28,30)
InChIKeyFENXJUCIDQXBQB-UHFFFAOYSA-N
MW456.35 g/mol
LogP6.24
Rot. Bonds3

About N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide

N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide (PubChem CID 2282337) has the molecular formula C22H15Cl2N3O2S and a molecular weight of 456.35 g/mol. Its IUPAC name is N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
PubChem CID2282337
Molecular FormulaC22H15Cl2N3O2S
Molecular Weight456.35 g/mol
Exact Mass455.03
IUPAC NameN-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)cc1
InChIInChI=1S/C22H15Cl2N3O2S/c1-12-2-4-13(5-3-12)20(28)27-22(30)25-16-8-6-14(7-9-16)21-26-18-11-15(23)10-17(24)19(18)29-21/h2-11H,1H3,(H2,25,27,28,30)
InChIKeyFENXJUCIDQXBQB-UHFFFAOYSA-N
XLogP6.24
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.35
LogP ≤ 56.24
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-[[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2270625
N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 2285609
4-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2282242
N-[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
CID 1317928
3-chloro-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278747
4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3899109
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048259
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 2278771
5-chloro-N-[[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17315164
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]-3,5-dimethylbenzamide
CID 22779097
2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279735

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide (CID 2282337) is N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)cc1.
What is the InChIKey of N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide?
The InChIKey is FENXJUCIDQXBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O2S/c1-12-2-4-13(5-3-12)20(28)27-22(30)25-16-8-6-14(7-9-16)21-26-18-11-15(23)10-17(24)19(18)29-21/h2-11H,1H3,(H2,25,27,28,30).
What are the key properties of N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide?
N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide has a molecular weight of 456.35 g/mol, XLogP of 6.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 2282337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).