1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea

C12H17N3OS — CID 51428347

IUPAC1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea
SMILESS=C(NCc1cccnc1)NC[C@H]1CCCO1
InChIInChI=1S/C12H17N3OS/c17-12(15-9-11-4-2-6-16-11)14-8-10-3-1-5-13-7-10/h1,3,5,7,11H,2,4,6,8-9H2,(H2,14,15,17)/t11-/m1/s1
InChIKeyVKIOMOSXBZMCEB-LLVKDONJSA-N
MW251.35 g/mol
LogP1.22
Rot. Bonds4

About 1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea

1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 51428347) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea
PubChem CID51428347
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea
SMILESS=C(NCc1cccnc1)NC[C@H]1CCCO1
InChIInChI=1S/C12H17N3OS/c17-12(15-9-11-4-2-6-16-11)14-8-10-3-1-5-13-7-10/h1,3,5,7,11H,2,4,6,8-9H2,(H2,14,15,17)/t11-/m1/s1
InChIKeyVKIOMOSXBZMCEB-LLVKDONJSA-N
XLogP1.22
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710
1-(oxolan-2-ylmethyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077068
4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid
CID 2955391
4-[[[(2R)-oxolan-2-yl]methylcarbamothioylamino]methyl]benzoic acid
CID 970287
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
N-(oxolan-2-ylmethyl)-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109206754
1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophen-2-ylmethyl)thiourea
CID 970924
1-(oxolan-2-ylmethyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2956318
1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 972556
1-cyclopropyl-3-(pyridin-3-ylmethyl)thiourea
CID 972429
1-(3-chloro-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
CID 3627232
1-(oxolan-2-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
CID 2954154

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea (CID 51428347) is 1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea is S=C(NCc1cccnc1)NC[C@H]1CCCO1.
What is the InChIKey of 1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is VKIOMOSXBZMCEB-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17N3OS/c17-12(15-9-11-4-2-6-16-11)14-8-10-3-1-5-13-7-10/h1,3,5,7,11H,2,4,6,8-9H2,(H2,14,15,17)/t11-/m1/s1.
What are the key properties of 1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea?
1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 251.35 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 51428347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).