1-pentyl-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea

C13H23N3OS — CID 97215596

IUPAC1-pentyl-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea
SMILESCCCCCNC(=O)N[C@@](C)(CC)c1nccs1
InChIInChI=1S/C13H23N3OS/c1-4-6-7-8-15-12(17)16-13(3,5-2)11-14-9-10-18-11/h9-10H,4-8H2,1-3H3,(H2,15,16,17)/t13-/m0/s1
InChIKeyJDGHGVFALPXEGO-ZDUSSCGKSA-N
MW269.41 g/mol
LogP3.26
Rot. Bonds7

About 1-pentyl-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea

1-pentyl-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea (PubChem CID 97215596) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-pentyl-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea.

Molecular Properties

Compound Name1-pentyl-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea
PubChem CID97215596
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name1-pentyl-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea
SMILESCCCCCNC(=O)N[C@@](C)(CC)c1nccs1
InChIInChI=1S/C13H23N3OS/c1-4-6-7-8-15-12(17)16-13(3,5-2)11-14-9-10-18-11/h9-10H,4-8H2,1-3H3,(H2,15,16,17)/t13-/m0/s1
InChIKeyJDGHGVFALPXEGO-ZDUSSCGKSA-N
XLogP3.26
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea?
The IUPAC name of 1-pentyl-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea (CID 97215596) is 1-pentyl-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea.
What is the SMILES notation for 1-pentyl-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea?
The canonical SMILES for 1-pentyl-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea is CCCCCNC(=O)N[C@@](C)(CC)c1nccs1.
What is the InChIKey of 1-pentyl-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea?
The InChIKey is JDGHGVFALPXEGO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-4-6-7-8-15-12(17)16-13(3,5-2)11-14-9-10-18-11/h9-10H,4-8H2,1-3H3,(H2,15,16,17)/t13-/m0/s1.
What are the key properties of 1-pentyl-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea?
1-pentyl-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea has a molecular weight of 269.41 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-[(2S)-2-(1,3-thiazol-2-yl)butan-2-yl]urea is sourced from PubChem (CID 97215596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).