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

C20H19Cl2N3O2S — CID 54859557

IUPACN-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(Cc2nc3cc(Cl)cc(Cl)c3o2)cc1
InChIInChI=1S/C20H19Cl2N3O2S/c1-11(2)7-17(26)25-20(28)23-14-5-3-12(4-6-14)8-18-24-16-10-13(21)9-15(22)19(16)27-18/h3-6,9-11H,7-8H2,1-2H3,(H2,23,25,26,28)
InChIKeyDRAPLUCESOHEFN-UHFFFAOYSA-N
MW436.36 g/mol
LogP5.58
Rot. Bonds5

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

N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbutanamide (PubChem CID 54859557) has the molecular formula C20H19Cl2N3O2S and a molecular weight of 436.36 g/mol. Its IUPAC name is N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbutanamide
PubChem CID54859557
Molecular FormulaC20H19Cl2N3O2S
Molecular Weight436.36 g/mol
Exact Mass435.06
IUPAC NameN-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(Cc2nc3cc(Cl)cc(Cl)c3o2)cc1
InChIInChI=1S/C20H19Cl2N3O2S/c1-11(2)7-17(26)25-20(28)23-14-5-3-12(4-6-14)8-18-24-16-10-13(21)9-15(22)19(16)27-18/h3-6,9-11H,7-8H2,1-2H3,(H2,23,25,26,28)
InChIKeyDRAPLUCESOHEFN-UHFFFAOYSA-N
XLogP5.58
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.36
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-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 54859926
2-(2,4-dichloro-6-methylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
CID 54859403
N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 54859634
N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-methylbutanamide
CID 54857895
5-(4-chlorophenyl)-N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]furan-2-carboxamide
CID 54858044
2-(4-bromophenoxy)-N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide
CID 54858701
4-chloro-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
CID 54859406
N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]pentanamide
CID 54859496
N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-ethoxybenzamide
CID 54858068
N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2-chlorophenoxy)acetamide
CID 54859639
2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
CID 54859843
methyl N-[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methoxy]phenyl]carbamate
CID 18932382

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbutanamide (CID 54859557) is N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbutanamide is CC(C)CC(=O)NC(=S)Nc1ccc(Cc2nc3cc(Cl)cc(Cl)c3o2)cc1.
What is the InChIKey of N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbutanamide?
The InChIKey is DRAPLUCESOHEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2S/c1-11(2)7-17(26)25-20(28)23-14-5-3-12(4-6-14)8-18-24-16-10-13(21)9-15(22)19(16)27-18/h3-6,9-11H,7-8H2,1-2H3,(H2,23,25,26,28).
What are the key properties of N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbutanamide?
N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbutanamide has a molecular weight of 436.36 g/mol, XLogP of 5.58, 5 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)methyl]phenyl]carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 54859557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).