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

C21H16ClN3O2S2 — CID 1349188

IUPACN-[[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCc1cc2nc(-c3cc(NC(=S)NC(=O)c4cccs4)ccc3Cl)oc2cc1C
InChIInChI=1S/C21H16ClN3O2S2/c1-11-8-16-17(9-12(11)2)27-20(24-16)14-10-13(5-6-15(14)22)23-21(28)25-19(26)18-4-3-7-29-18/h3-10H,1-2H3,(H2,23,25,26,28)
InChIKeyFACDGLHFHAWNSV-UHFFFAOYSA-N
MW441.97 g/mol
LogP5.95
Rot. Bonds3

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

N-[[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 1349188) has the molecular formula C21H16ClN3O2S2 and a molecular weight of 441.97 g/mol. Its IUPAC name is N-[[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID1349188
Molecular FormulaC21H16ClN3O2S2
Molecular Weight441.97 g/mol
Exact Mass441.04
IUPAC NameN-[[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCc1cc2nc(-c3cc(NC(=S)NC(=O)c4cccs4)ccc3Cl)oc2cc1C
InChIInChI=1S/C21H16ClN3O2S2/c1-11-8-16-17(9-12(11)2)27-20(24-16)14-10-13(5-6-15(14)22)23-21(28)25-19(26)18-4-3-7-29-18/h3-10H,1-2H3,(H2,23,25,26,28)
InChIKeyFACDGLHFHAWNSV-UHFFFAOYSA-N
XLogP5.95
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.97
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide
CID 1139490
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 2278771
N-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide
CID 3118999
2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279735
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide
CID 17100328
N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide
CID 2279569
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-fluorobenzamide
CID 2278904
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 4260996
N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 1016760
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3903010
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]thiophene-2-carboxamide
CID 2279249
N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide
CID 19631776

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide (CID 1349188) is N-[[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide is Cc1cc2nc(-c3cc(NC(=S)NC(=O)c4cccs4)ccc3Cl)oc2cc1C.
What is the InChIKey of N-[[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is FACDGLHFHAWNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S2/c1-11-8-16-17(9-12(11)2)27-20(24-16)14-10-13(5-6-15(14)22)23-21(28)25-19(26)18-4-3-7-29-18/h3-10H,1-2H3,(H2,23,25,26,28).
What are the key properties of N-[[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 441.97 g/mol, XLogP of 5.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 1349188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).