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

C19H19N3O2S — CID 17099835

IUPAC2,2-dimethyl-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIInChI=1S/C19H19N3O2S/c1-19(2,3)17(23)22-18(25)20-13-9-10-15-14(11-13)21-16(24-15)12-7-5-4-6-8-12/h4-11H,1-3H3,(H2,20,22,23,25)
InChIKeyIWXVGHVVVUOXMB-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.35
Rot. Bonds2

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

2,2-dimethyl-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide (PubChem CID 17099835) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide
PubChem CID17099835
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name2,2-dimethyl-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIInChI=1S/C19H19N3O2S/c1-19(2,3)17(23)22-18(25)20-13-9-10-15-14(11-13)21-16(24-15)12-7-5-4-6-8-12/h4-11H,1-3H3,(H2,20,22,23,25)
InChIKeyIWXVGHVVVUOXMB-UHFFFAOYSA-N
XLogP4.35
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.35
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-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1340360
N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 137156664
3-chloro-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 1496927
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide
CID 17101697
2-methyl-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide
CID 6457333
2,2-dimethyl-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)propanamide
CID 17101730
N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17274839
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide
CID 29244185
N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
CID 4523636
2-phenyl-N-(2-phenyl-1,3-benzoxazol-5-yl)propanamide
CID 118259648
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 1496864
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 5259184

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide (CID 17099835) is 2,2-dimethyl-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide is CC(C)(C)C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1.
What is the InChIKey of 2,2-dimethyl-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide?
The InChIKey is IWXVGHVVVUOXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-19(2,3)17(23)22-18(25)20-13-9-10-15-14(11-13)21-16(24-15)12-7-5-4-6-8-12/h4-11H,1-3H3,(H2,20,22,23,25).
What are the key properties of 2,2-dimethyl-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide?
2,2-dimethyl-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide has a molecular weight of 353.45 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide is sourced from PubChem (CID 17099835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).