(2R)-4-[(4-propan-2-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H21N3O2S — CID 27024903

IUPAC(2R)-4-[(4-propan-2-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)c1ccc(NC(=S)N2C[C@H](C(N)=O)Oc3ccccc32)cc1
InChIInChI=1S/C19H21N3O2S/c1-12(2)13-7-9-14(10-8-13)21-19(25)22-11-17(18(20)23)24-16-6-4-3-5-15(16)22/h3-10,12,17H,11H2,1-2H3,(H2,20,23)(H,21,25)/t17-/m1/s1
InChIKeyXXRSEJFUGXJPQN-QGZVFWFLSA-N
MW355.46 g/mol
LogP3.26
Rot. Bonds3

About (2R)-4-[(4-propan-2-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[(4-propan-2-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 27024903) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is (2R)-4-[(4-propan-2-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[(4-propan-2-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID27024903
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name(2R)-4-[(4-propan-2-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(C)c1ccc(NC(=S)N2C[C@H](C(N)=O)Oc3ccccc32)cc1
InChIInChI=1S/C19H21N3O2S/c1-12(2)13-7-9-14(10-8-13)21-19(25)22-11-17(18(20)23)24-16-6-4-3-5-15(16)22/h3-10,12,17H,11H2,1-2H3,(H2,20,23)(H,21,25)/t17-/m1/s1
InChIKeyXXRSEJFUGXJPQN-QGZVFWFLSA-N
XLogP3.26
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2R)-4-[(4-propan-2-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-acetyl-N-(4-carbamoylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 45281354
(2S)-4-acetyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41183265
4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 61254036
methyl (2S)-4-[(2R)-2-(4-propan-2-ylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 40643421
4-[2-(ethylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 60703361
(2S)-N-methyl-4-[3-(4-propan-2-ylphenyl)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51958458
4-acetyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18104204
(2R)-2-(morpholine-4-carbonyl)-N-propan-2-yl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide
CID 9239473
4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 16781816
4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 60703399
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407049
4-propan-2-ylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 62999290

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(4-propan-2-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[(4-propan-2-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 27024903) is (2R)-4-[(4-propan-2-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[(4-propan-2-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[(4-propan-2-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)c1ccc(NC(=S)N2C[C@H](C(N)=O)Oc3ccccc32)cc1.
What is the InChIKey of (2R)-4-[(4-propan-2-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is XXRSEJFUGXJPQN-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-12(2)13-7-9-14(10-8-13)21-19(25)22-11-17(18(20)23)24-16-6-4-3-5-15(16)22/h3-10,12,17H,11H2,1-2H3,(H2,20,23)(H,21,25)/t17-/m1/s1.
What are the key properties of (2R)-4-[(4-propan-2-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[(4-propan-2-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 355.46 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(4-propan-2-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 27024903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).