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

C19H19N3O2S — CID 17099656

IUPAC2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
SMILESCc1ccc2oc(-c3ccc(NC(=S)NC(=O)C(C)C)cc3)nc2c1
InChIInChI=1S/C19H19N3O2S/c1-11(2)17(23)22-19(25)20-14-7-5-13(6-8-14)18-21-15-10-12(3)4-9-16(15)24-18/h4-11H,1-3H3,(H2,20,22,23,25)
InChIKeyCSNWADYRJFHODY-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.27
Rot. Bonds3

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

2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide (PubChem CID 17099656) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
PubChem CID17099656
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
SMILESCc1ccc2oc(-c3ccc(NC(=S)NC(=O)C(C)C)cc3)nc2c1
InChIInChI=1S/C19H19N3O2S/c1-11(2)17(23)22-19(25)20-14-7-5-13(6-8-14)18-21-15-10-12(3)4-9-16(15)24-18/h4-11H,1-3H3,(H2,20,22,23,25)
InChIKeyCSNWADYRJFHODY-UHFFFAOYSA-N
XLogP4.27
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.27
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

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]-2-methylpropanamide
CID 17099655
2-(2,4-dichlorophenoxy)-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 3510655
3-chloro-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278747
N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17098774
3-bromo-4-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2281382
3-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 2217577
N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide
CID 19631776
N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 5017704
2-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]propanamide
CID 2993852
N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide
CID 19631777
tert-butyl N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamate
CID 166446222

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide?
The IUPAC name of 2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide (CID 17099656) is 2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide?
The canonical SMILES for 2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide is Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)C(C)C)cc3)nc2c1.
What is the InChIKey of 2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide?
The InChIKey is CSNWADYRJFHODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-11(2)17(23)22-19(25)20-14-7-5-13(6-8-14)18-21-15-10-12(3)4-9-16(15)24-18/h4-11H,1-3H3,(H2,20,22,23,25).
What are the key properties of 2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide?
2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide has a molecular weight of 353.45 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 17099656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).