N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylpropanamide

C18H17N3O2S — CID 17099655

IUPACN-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C18H17N3O2S/c1-11(2)16(22)21-18(24)19-13-9-7-12(8-10-13)17-20-14-5-3-4-6-15(14)23-17/h3-11H,1-2H3,(H2,19,21,22,24)
InChIKeyZMFZXGOLTJOXIC-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.96
Rot. Bonds3

About N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylpropanamide

N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylpropanamide (PubChem CID 17099655) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylpropanamide
PubChem CID17099655
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C18H17N3O2S/c1-11(2)16(22)21-18(24)19-13-9-7-12(8-10-13)17-20-14-5-3-4-6-15(14)23-17/h3-11H,1-2H3,(H2,19,21,22,24)
InChIKeyZMFZXGOLTJOXIC-UHFFFAOYSA-N
XLogP3.96
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.96
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

2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 17099656
2-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]propanamide
CID 2993852
2-methyl-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide
CID 6457333
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 19631064
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylbutanamide
CID 2966077
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316319
(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-phenoxypropanamide
CID 1098892
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2-methoxyphenyl)acetamide
CID 1331218
(2S)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(3-chlorophenoxy)propanamide
CID 9323078
2,2-dimethyl-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide
CID 17099835
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(4-propan-2-ylsulfanylphenyl)acetamide
CID 16838774

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylpropanamide?
The IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylpropanamide (CID 17099655) is N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylpropanamide is CC(C)C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylpropanamide?
The InChIKey is ZMFZXGOLTJOXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-11(2)16(22)21-18(24)19-13-9-7-12(8-10-13)17-20-14-5-3-4-6-15(14)23-17/h3-11H,1-2H3,(H2,19,21,22,24).
What are the key properties of N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylpropanamide?
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylpropanamide has a molecular weight of 339.42 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylpropanamide is sourced from PubChem (CID 17099655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).