1-benzyl-3-[(1R,2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)cyclopentyl]thiourea

C14H20N2O5S — CID 10782504

IUPAC1-benzyl-3-[(1R,2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)cyclopentyl]thiourea
SMILESOC[C@]1(O)[C@H](NC(=S)NCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H20N2O5S/c17-7-14(21)11(9(18)10(19)12(14)20)16-13(22)15-6-8-4-2-1-3-5-8/h1-5,9-12,17-21H,6-7H2,(H2,15,16,22)/t9-,10-,11-,12+,14+/m1/s1
InChIKeySMSONUFGJMXKKR-SSKLVLDBSA-N
MW328.39 g/mol
LogP-2.16
Rot. Bonds4

About 1-benzyl-3-[(1R,2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)cyclopentyl]thiourea

1-benzyl-3-[(1R,2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)cyclopentyl]thiourea (PubChem CID 10782504) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-benzyl-3-[(1R,2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)cyclopentyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(1R,2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)cyclopentyl]thiourea
PubChem CID10782504
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name1-benzyl-3-[(1R,2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)cyclopentyl]thiourea
SMILESOC[C@]1(O)[C@H](NC(=S)NCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H20N2O5S/c17-7-14(21)11(9(18)10(19)12(14)20)16-13(22)15-6-8-4-2-1-3-5-8/h1-5,9-12,17-21H,6-7H2,(H2,15,16,22)/t9-,10-,11-,12+,14+/m1/s1
InChIKeySMSONUFGJMXKKR-SSKLVLDBSA-N
XLogP-2.16
TPSA125.21 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.39
LogP ≤ 5-2.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1R,2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)cyclopentyl]thiourea?
The IUPAC name of 1-benzyl-3-[(1R,2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)cyclopentyl]thiourea (CID 10782504) is 1-benzyl-3-[(1R,2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)cyclopentyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[(1R,2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)cyclopentyl]thiourea?
The canonical SMILES for 1-benzyl-3-[(1R,2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)cyclopentyl]thiourea is OC[C@]1(O)[C@H](NC(=S)NCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-benzyl-3-[(1R,2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)cyclopentyl]thiourea?
The InChIKey is SMSONUFGJMXKKR-SSKLVLDBSA-N. The full InChI is InChI=1S/C14H20N2O5S/c17-7-14(21)11(9(18)10(19)12(14)20)16-13(22)15-6-8-4-2-1-3-5-8/h1-5,9-12,17-21H,6-7H2,(H2,15,16,22)/t9-,10-,11-,12+,14+/m1/s1.
What are the key properties of 1-benzyl-3-[(1R,2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)cyclopentyl]thiourea?
1-benzyl-3-[(1R,2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)cyclopentyl]thiourea has a molecular weight of 328.39 g/mol, XLogP of -2.16, 4 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1R,2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-2-(hydroxymethyl)cyclopentyl]thiourea is sourced from PubChem (CID 10782504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).