N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide

C18H15Cl2N3O2S — CID 19631777

IUPACN-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1
InChIInChI=1S/C18H15Cl2N3O2S/c1-9(2)16(24)23-18(26)21-10-6-7-14-13(8-10)22-17(25-14)11-4-3-5-12(19)15(11)20/h3-9H,1-2H3,(H2,21,23,24,26)
InChIKeyVZSDMUXBGKOBSN-UHFFFAOYSA-N
MW408.31 g/mol
LogP5.27
Rot. Bonds3

About N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide

N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide (PubChem CID 19631777) has the molecular formula C18H15Cl2N3O2S and a molecular weight of 408.31 g/mol. Its IUPAC name is N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide
PubChem CID19631777
Molecular FormulaC18H15Cl2N3O2S
Molecular Weight408.31 g/mol
Exact Mass407.03
IUPAC NameN-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1
InChIInChI=1S/C18H15Cl2N3O2S/c1-9(2)16(24)23-18(26)21-10-6-7-14-13(8-10)22-17(25-14)11-4-3-5-12(19)15(11)20/h3-9H,1-2H3,(H2,21,23,24,26)
InChIKeyVZSDMUXBGKOBSN-UHFFFAOYSA-N
XLogP5.27
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.31
LogP ≤ 55.27
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-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide
CID 19631776
N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 5120438
2-(4-chlorophenyl)sulfanyl-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide
CID 23990798
2-methyl-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide
CID 6457333
2-(2,4-dichlorophenoxy)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide
CID 4647669
N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-(methylamino)acetamide
CID 25211219
N-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3368095
N-[[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 5194080
N-[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-methoxybenzamide
CID 1361662
N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 3534069
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 21170968
2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 17099656

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide?
The IUPAC name of N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide (CID 19631777) is N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide.
What is the SMILES notation for N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide?
The canonical SMILES for N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide is CC(C)C(=O)NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1.
What is the InChIKey of N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide?
The InChIKey is VZSDMUXBGKOBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O2S/c1-9(2)16(24)23-18(26)21-10-6-7-14-13(8-10)22-17(25-14)11-4-3-5-12(19)15(11)20/h3-9H,1-2H3,(H2,21,23,24,26).
What are the key properties of N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide?
N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide has a molecular weight of 408.31 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide is sourced from PubChem (CID 19631777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).