1-[(2R,3S)-4-hydroxy-3-methylbutan-2-yl]-3-[5-(2-methylpropyl)-1,3-thiazol-2-yl]urea

C13H23N3O2S — CID 97226993

IUPAC1-[(2R,3S)-4-hydroxy-3-methylbutan-2-yl]-3-[5-(2-methylpropyl)-1,3-thiazol-2-yl]urea
SMILESCC(C)Cc1cnc(NC(=O)N[C@H](C)[C@H](C)CO)s1
InChIInChI=1S/C13H23N3O2S/c1-8(2)5-11-6-14-13(19-11)16-12(18)15-10(4)9(3)7-17/h6,8-10,17H,5,7H2,1-4H3,(H2,14,15,16,18)/t9-,10-/m1/s1
InChIKeySMJBGKOZNBFBKE-NXEZZACHSA-N
MW285.41 g/mol
LogP2.48
Rot. Bonds6

About 1-[(2R,3S)-4-hydroxy-3-methylbutan-2-yl]-3-[5-(2-methylpropyl)-1,3-thiazol-2-yl]urea

1-[(2R,3S)-4-hydroxy-3-methylbutan-2-yl]-3-[5-(2-methylpropyl)-1,3-thiazol-2-yl]urea (PubChem CID 97226993) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-[(2R,3S)-4-hydroxy-3-methylbutan-2-yl]-3-[5-(2-methylpropyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(2R,3S)-4-hydroxy-3-methylbutan-2-yl]-3-[5-(2-methylpropyl)-1,3-thiazol-2-yl]urea
PubChem CID97226993
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name1-[(2R,3S)-4-hydroxy-3-methylbutan-2-yl]-3-[5-(2-methylpropyl)-1,3-thiazol-2-yl]urea
SMILESCC(C)Cc1cnc(NC(=O)N[C@H](C)[C@H](C)CO)s1
InChIInChI=1S/C13H23N3O2S/c1-8(2)5-11-6-14-13(19-11)16-12(18)15-10(4)9(3)7-17/h6,8-10,17H,5,7H2,1-4H3,(H2,14,15,16,18)/t9-,10-/m1/s1
InChIKeySMJBGKOZNBFBKE-NXEZZACHSA-N
XLogP2.48
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-4-hydroxy-3-methylbutan-2-yl]-3-[5-(2-methylpropyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(2R,3S)-4-hydroxy-3-methylbutan-2-yl]-3-[5-(2-methylpropyl)-1,3-thiazol-2-yl]urea (CID 97226993) is 1-[(2R,3S)-4-hydroxy-3-methylbutan-2-yl]-3-[5-(2-methylpropyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(2R,3S)-4-hydroxy-3-methylbutan-2-yl]-3-[5-(2-methylpropyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(2R,3S)-4-hydroxy-3-methylbutan-2-yl]-3-[5-(2-methylpropyl)-1,3-thiazol-2-yl]urea is CC(C)Cc1cnc(NC(=O)N[C@H](C)[C@H](C)CO)s1.
What is the InChIKey of 1-[(2R,3S)-4-hydroxy-3-methylbutan-2-yl]-3-[5-(2-methylpropyl)-1,3-thiazol-2-yl]urea?
The InChIKey is SMJBGKOZNBFBKE-NXEZZACHSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-8(2)5-11-6-14-13(19-11)16-12(18)15-10(4)9(3)7-17/h6,8-10,17H,5,7H2,1-4H3,(H2,14,15,16,18)/t9-,10-/m1/s1.
What are the key properties of 1-[(2R,3S)-4-hydroxy-3-methylbutan-2-yl]-3-[5-(2-methylpropyl)-1,3-thiazol-2-yl]urea?
1-[(2R,3S)-4-hydroxy-3-methylbutan-2-yl]-3-[5-(2-methylpropyl)-1,3-thiazol-2-yl]urea has a molecular weight of 285.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-4-hydroxy-3-methylbutan-2-yl]-3-[5-(2-methylpropyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 97226993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).