N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide

C20H20ClN3O2S — CID 1048098

IUPACN-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide
SMILESCc1ccc2nc(-c3cc(NC(=S)NC(=O)CC(C)C)ccc3Cl)oc2c1
InChIInChI=1S/C20H20ClN3O2S/c1-11(2)8-18(25)24-20(27)22-13-5-6-15(21)14(10-13)19-23-16-7-4-12(3)9-17(16)26-19/h4-7,9-11H,8H2,1-3H3,(H2,22,24,25,27)
InChIKeyUFPMCSVVUPRERF-UHFFFAOYSA-N
MW401.92 g/mol
LogP5.32
Rot. Bonds4

About N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide

N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide (PubChem CID 1048098) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide
PubChem CID1048098
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC NameN-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide
SMILESCc1ccc2nc(-c3cc(NC(=S)NC(=O)CC(C)C)ccc3Cl)oc2c1
InChIInChI=1S/C20H20ClN3O2S/c1-11(2)8-18(25)24-20(27)22-13-5-6-15(21)14(10-13)19-23-16-7-4-12(3)9-17(16)26-19/h4-7,9-11H,8H2,1-3H3,(H2,22,24,25,27)
InChIKeyUFPMCSVVUPRERF-UHFFFAOYSA-N
XLogP5.32
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.92
LogP ≤ 55.32
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-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide
CID 17100328
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 2278771
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-fluorobenzamide
CID 2278904
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-4-propan-2-ylbenzamide
CID 3125099
2-(4-butan-2-ylphenoxy)-N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 22782315
N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide
CID 2237841
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17318649
(E)-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 135775829
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4567482
2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 3531681
N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide
CID 19631776
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzofuran-2-carboxamide
CID 3124109

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide (CID 1048098) is N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide is Cc1ccc2nc(-c3cc(NC(=S)NC(=O)CC(C)C)ccc3Cl)oc2c1.
What is the InChIKey of N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide?
The InChIKey is UFPMCSVVUPRERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-11(2)8-18(25)24-20(27)22-13-5-6-15(21)14(10-13)19-23-16-7-4-12(3)9-17(16)26-19/h4-7,9-11H,8H2,1-3H3,(H2,22,24,25,27).
What are the key properties of N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide?
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide has a molecular weight of 401.92 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 1048098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).