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

C18H15Cl2N3O2S — CID 19631776

IUPACN-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(=S)Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1
InChIInChI=1S/C18H15Cl2N3O2S/c1-9(2)16(24)23-18(26)21-11-4-6-15-14(8-11)22-17(25-15)12-7-10(19)3-5-13(12)20/h3-9H,1-2H3,(H2,21,23,24,26)
InChIKeySDSWIDAVCPRCKC-UHFFFAOYSA-N
MW408.31 g/mol
LogP5.27
Rot. Bonds3

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

N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide (PubChem CID 19631776) has the molecular formula C18H15Cl2N3O2S and a molecular weight of 408.31 g/mol. Its IUPAC name is N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide
PubChem CID19631776
Molecular FormulaC18H15Cl2N3O2S
Molecular Weight408.31 g/mol
Exact Mass407.03
IUPAC NameN-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(=S)Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1
InChIInChI=1S/C18H15Cl2N3O2S/c1-9(2)16(24)23-18(26)21-11-4-6-15-14(8-11)22-17(25-15)12-7-10(19)3-5-13(12)20/h3-9H,1-2H3,(H2,21,23,24,26)
InChIKeySDSWIDAVCPRCKC-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-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide
CID 19631777
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
2,5-dichloro-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide
CID 135775787
5-bromo-N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 3417266
N-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3368095
N-[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]pentanamide
CID 23883624
N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 2289137
2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 17099656
N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 23762892
2-chloro-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 4623545
N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 880527

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide?
The IUPAC name of N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide (CID 19631776) is N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide.
What is the SMILES notation for N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide?
The canonical SMILES for N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide is CC(C)C(=O)NC(=S)Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1.
What is the InChIKey of N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide?
The InChIKey is SDSWIDAVCPRCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O2S/c1-9(2)16(24)23-18(26)21-11-4-6-15-14(8-11)22-17(25-15)12-7-10(19)3-5-13(12)20/h3-9H,1-2H3,(H2,21,23,24,26).
What are the key properties of N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide?
N-[[2-(2,5-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-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide is sourced from PubChem (CID 19631776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).