1-[[2-(1-bromopropan-2-yl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[(2S)-3-methyl-1-oxobutan-2-yl]urea

C14H22BrN3O2S — CID 89111464

IUPAC1-[[2-(1-bromopropan-2-yl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[(2S)-3-methyl-1-oxobutan-2-yl]urea
SMILESCC(CBr)c1nc(CN(C)C(=O)N[C@H](C=O)C(C)C)cs1
InChIInChI=1S/C14H22BrN3O2S/c1-9(2)12(7-19)17-14(20)18(4)6-11-8-21-13(16-11)10(3)5-15/h7-10,12H,5-6H2,1-4H3,(H,17,20)/t10?,12-/m1/s1
InChIKeyPLMJBLIVNUNPOR-TVKKRMFBSA-N
MW376.32 g/mol
LogP3.01
Rot. Bonds7

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

1-[[2-(1-bromopropan-2-yl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[(2S)-3-methyl-1-oxobutan-2-yl]urea (PubChem CID 89111464) has the molecular formula C14H22BrN3O2S and a molecular weight of 376.32 g/mol. Its IUPAC name is 1-[[2-(1-bromopropan-2-yl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[(2S)-3-methyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-[[2-(1-bromopropan-2-yl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[(2S)-3-methyl-1-oxobutan-2-yl]urea
PubChem CID89111464
Molecular FormulaC14H22BrN3O2S
Molecular Weight376.32 g/mol
Exact Mass375.06
IUPAC Name1-[[2-(1-bromopropan-2-yl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[(2S)-3-methyl-1-oxobutan-2-yl]urea
SMILESCC(CBr)c1nc(CN(C)C(=O)N[C@H](C=O)C(C)C)cs1
InChIInChI=1S/C14H22BrN3O2S/c1-9(2)12(7-19)17-14(20)18(4)6-11-8-21-13(16-11)10(3)5-15/h7-10,12H,5-6H2,1-4H3,(H,17,20)/t10?,12-/m1/s1
InChIKeyPLMJBLIVNUNPOR-TVKKRMFBSA-N
XLogP3.01
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
methyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate
CID 59131376
methyl 3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
CID 72525208
(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
butyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
CID 87431564
(2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 10568234
2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 18759069
3-[(Z)-2-aminoethenyl]-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]urea
CID 70837873
(2S)-2-[[[2-[1-bis(phenylmethoxy)phosphorylpropan-2-yl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 59131516
ethane;tris(methyl (2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate);(2S)-3-methyl-2-[[methyl-[[2-(1-phenylpropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoic acid;bis(2-methyl-3-phenylpropanamide)
CID 162026712

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-bromopropan-2-yl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[(2S)-3-methyl-1-oxobutan-2-yl]urea?
The IUPAC name of 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) is 1-[[2-(1-bromopropan-2-yl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[(2S)-3-methyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-[[2-(1-bromopropan-2-yl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[(2S)-3-methyl-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-[[2-(1-bromopropan-2-yl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[(2S)-3-methyl-1-oxobutan-2-yl]urea is CC(CBr)c1nc(CN(C)C(=O)N[C@H](C=O)C(C)C)cs1.
What is the InChIKey of 1-[[2-(1-bromopropan-2-yl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[(2S)-3-methyl-1-oxobutan-2-yl]urea?
The InChIKey is PLMJBLIVNUNPOR-TVKKRMFBSA-N. The full InChI is InChI=1S/C14H22BrN3O2S/c1-9(2)12(7-19)17-14(20)18(4)6-11-8-21-13(16-11)10(3)5-15/h7-10,12H,5-6H2,1-4H3,(H,17,20)/t10?,12-/m1/s1.
What are the key properties of 1-[[2-(1-bromopropan-2-yl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[(2S)-3-methyl-1-oxobutan-2-yl]urea?
1-[[2-(1-bromopropan-2-yl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[(2S)-3-methyl-1-oxobutan-2-yl]urea has a molecular weight of 376.32 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-bromopropan-2-yl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[(2S)-3-methyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 89111464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).