1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea

C16H17N3O2S — CID 111631344

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea
SMILESO=C(Nc1cccc(-c2nccs2)c1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C16H17N3O2S/c20-10-11-4-5-14(8-11)19-16(21)18-13-3-1-2-12(9-13)15-17-6-7-22-15/h1-7,9,11,14,20H,8,10H2,(H2,18,19,21)/t11-,14+/m0/s1
InChIKeyPASIGXZKZSKRIM-SMDDNHRTSA-N
MW315.40 g/mol
LogP2.87
Rot. Bonds4

About 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea (PubChem CID 111631344) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea
PubChem CID111631344
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea
SMILESO=C(Nc1cccc(-c2nccs2)c1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C16H17N3O2S/c20-10-11-4-5-14(8-11)19-16(21)18-13-3-1-2-12(9-13)15-17-6-7-22-15/h1-7,9,11,14,20H,8,10H2,(H2,18,19,21)/t11-,14+/m0/s1
InChIKeyPASIGXZKZSKRIM-SMDDNHRTSA-N
XLogP2.87
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea (CID 111631344) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea is O=C(Nc1cccc(-c2nccs2)c1)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea?
The InChIKey is PASIGXZKZSKRIM-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H17N3O2S/c20-10-11-4-5-14(8-11)19-16(21)18-13-3-1-2-12(9-13)15-17-6-7-22-15/h1-7,9,11,14,20H,8,10H2,(H2,18,19,21)/t11-,14+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea has a molecular weight of 315.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(1,3-thiazol-2-yl)phenyl]urea is sourced from PubChem (CID 111631344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).