N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide

C22H16ClN3O2S — CID 1139490

IUPACN-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
InChIInChI=1S/C22H16ClN3O2S/c1-13-6-2-3-7-15(13)20(27)26-22(29)24-14-10-11-17(23)16(12-14)21-25-18-8-4-5-9-19(18)28-21/h2-12H,1H3,(H2,24,26,27,29)
InChIKeyVNONYHZUJSGMKY-UHFFFAOYSA-N
MW421.91 g/mol
LogP5.58
Rot. Bonds3

About N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide

N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide (PubChem CID 1139490) has the molecular formula C22H16ClN3O2S and a molecular weight of 421.91 g/mol. Its IUPAC name is N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide
PubChem CID1139490
Molecular FormulaC22H16ClN3O2S
Molecular Weight421.91 g/mol
Exact Mass421.07
IUPAC NameN-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
InChIInChI=1S/C22H16ClN3O2S/c1-13-6-2-3-7-15(13)20(27)26-22(29)24-14-10-11-17(23)16(12-14)21-25-18-8-4-5-9-19(18)28-21/h2-12H,1H3,(H2,24,26,27,29)
InChIKeyVNONYHZUJSGMKY-UHFFFAOYSA-N
XLogP5.58
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.91
LogP ≤ 55.58
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-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 4260996
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-bromobenzamide
CID 2279174
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide
CID 1009733
2-chloro-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 2281369
[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]thiourea
CID 50880019
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048259
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 2279693
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 2278771
5-[2-chloro-5-[(2-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688438
N-[[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 1349188
N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 5120438
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide
CID 17100328

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide?
The IUPAC name of N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide (CID 1139490) is N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide.
What is the SMILES notation for N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide?
The canonical SMILES for N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1.
What is the InChIKey of N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide?
The InChIKey is VNONYHZUJSGMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2S/c1-13-6-2-3-7-15(13)20(27)26-22(29)24-14-10-11-17(23)16(12-14)21-25-18-8-4-5-9-19(18)28-21/h2-12H,1H3,(H2,24,26,27,29).
What are the key properties of N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide?
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide has a molecular weight of 421.91 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide is sourced from PubChem (CID 1139490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).