1-methyl-3-[(2S)-3-methyl-1,4-dioxobutan-2-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea

C14H21N3O3S — CID 89111494

IUPAC1-methyl-3-[(2S)-3-methyl-1,4-dioxobutan-2-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
SMILESCC(C)c1nc(CN(C)C(=O)N[C@H](C=O)C(C)C=O)cs1
InChIInChI=1S/C14H21N3O3S/c1-9(2)13-15-11(8-21-13)5-17(4)14(20)16-12(7-19)10(3)6-18/h6-10,12H,5H2,1-4H3,(H,16,20)/t10?,12-/m1/s1
InChIKeyGUCKUKQPXFCXNQ-TVKKRMFBSA-N
MW311.41 g/mol
LogP1.81
Rot. Bonds7

About 1-methyl-3-[(2S)-3-methyl-1,4-dioxobutan-2-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea

1-methyl-3-[(2S)-3-methyl-1,4-dioxobutan-2-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea (PubChem CID 89111494) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-methyl-3-[(2S)-3-methyl-1,4-dioxobutan-2-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[(2S)-3-methyl-1,4-dioxobutan-2-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
PubChem CID89111494
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name1-methyl-3-[(2S)-3-methyl-1,4-dioxobutan-2-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
SMILESCC(C)c1nc(CN(C)C(=O)N[C@H](C=O)C(C)C=O)cs1
InChIInChI=1S/C14H21N3O3S/c1-9(2)13-15-11(8-21-13)5-17(4)14(20)16-12(7-19)10(3)6-18/h6-10,12H,5H2,1-4H3,(H,16,20)/t10?,12-/m1/s1
InChIKeyGUCKUKQPXFCXNQ-TVKKRMFBSA-N
XLogP1.81
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[(2S)-3-methyl-1,4-dioxobutan-2-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea 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

methyl 3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
CID 72525208
1-[[2-(1-bromopropan-2-yl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[(2S)-3-methyl-1-oxobutan-2-yl]urea
CID 89111464
3-[(Z)-2-aminoethenyl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
CID 70837873
(2S)-3-methyl-N-[4-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]butyl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
CID 71076126
methyl (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate
CID 59131480
methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate
CID 118297816
methyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate
CID 59131376
butyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
CID 87431564
methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxopentanoate;molecular iodine
CID 90705945
benzyl (2R)-4-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate
CID 155032363
3-[1-(1H-imidazol-5-yl)-3-methoxybutan-2-yl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
CID 145463080
2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-yl-4-oxobutanoyl iodide
CID 118475457

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2S)-3-methyl-1,4-dioxobutan-2-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?
The IUPAC name of 1-methyl-3-[(2S)-3-methyl-1,4-dioxobutan-2-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea (CID 89111494) is 1-methyl-3-[(2S)-3-methyl-1,4-dioxobutan-2-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea.
What is the SMILES notation for 1-methyl-3-[(2S)-3-methyl-1,4-dioxobutan-2-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?
The canonical SMILES for 1-methyl-3-[(2S)-3-methyl-1,4-dioxobutan-2-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea is CC(C)c1nc(CN(C)C(=O)N[C@H](C=O)C(C)C=O)cs1.
What is the InChIKey of 1-methyl-3-[(2S)-3-methyl-1,4-dioxobutan-2-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?
The InChIKey is GUCKUKQPXFCXNQ-TVKKRMFBSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-9(2)13-15-11(8-21-13)5-17(4)14(20)16-12(7-19)10(3)6-18/h6-10,12H,5H2,1-4H3,(H,16,20)/t10?,12-/m1/s1.
What are the key properties of 1-methyl-3-[(2S)-3-methyl-1,4-dioxobutan-2-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea?
1-methyl-3-[(2S)-3-methyl-1,4-dioxobutan-2-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea has a molecular weight of 311.41 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2S)-3-methyl-1,4-dioxobutan-2-yl]-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea is sourced from PubChem (CID 89111494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).