1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-pyridin-4-ylethyl]thiourea

C13H19N3OS — CID 970172

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-pyridin-4-ylethyl]thiourea
SMILESC[C@@H](NC(=S)NC[C@@H]1CCCO1)c1ccncc1
InChIInChI=1S/C13H19N3OS/c1-10(11-4-6-14-7-5-11)16-13(18)15-9-12-3-2-8-17-12/h4-7,10,12H,2-3,8-9H2,1H3,(H2,15,16,18)/t10-,12+/m1/s1
InChIKeyWSMCYQYINUJDKG-PWSUYJOCSA-N
MW265.38 g/mol
LogP1.79
Rot. Bonds4

About 1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-pyridin-4-ylethyl]thiourea

1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-pyridin-4-ylethyl]thiourea (PubChem CID 970172) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-pyridin-4-ylethyl]thiourea.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-pyridin-4-ylethyl]thiourea
PubChem CID970172
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-pyridin-4-ylethyl]thiourea
SMILESC[C@@H](NC(=S)NC[C@@H]1CCCO1)c1ccncc1
InChIInChI=1S/C13H19N3OS/c1-10(11-4-6-14-7-5-11)16-13(18)15-9-12-3-2-8-17-12/h4-7,10,12H,2-3,8-9H2,1H3,(H2,15,16,18)/t10-,12+/m1/s1
InChIKeyWSMCYQYINUJDKG-PWSUYJOCSA-N
XLogP1.79
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.79
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-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8676585
1-[[(2S)-oxolan-2-yl]methyl]-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232926
1-(oxolan-2-ylmethyl)-3-(1-phenylpropyl)thiourea
CID 19675335
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-[(S)-(4-methylphenyl)-phenylmethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8696676
1-[2,6-di(propan-2-yl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 17283653
4-amino-N-(oxolan-2-ylmethyl)-3-pyridin-4-ylbutanamide
CID 112517169
1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea
CID 51428347
N'-[(1S)-1-(4-fluorophenyl)ethyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 30405119
N'-[(1S)-1-(4-fluorophenyl)ethyl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 30405125
N-(oxolan-2-ylmethyl)-2-phenyl-3-pyridin-4-ylpropanamide
CID 110407872
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 29024878

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-pyridin-4-ylethyl]thiourea?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-pyridin-4-ylethyl]thiourea (CID 970172) is 1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-pyridin-4-ylethyl]thiourea.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-pyridin-4-ylethyl]thiourea?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-pyridin-4-ylethyl]thiourea is C[C@@H](NC(=S)NC[C@@H]1CCCO1)c1ccncc1.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-pyridin-4-ylethyl]thiourea?
The InChIKey is WSMCYQYINUJDKG-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-10(11-4-6-14-7-5-11)16-13(18)15-9-12-3-2-8-17-12/h4-7,10,12H,2-3,8-9H2,1H3,(H2,15,16,18)/t10-,12+/m1/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-pyridin-4-ylethyl]thiourea?
1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-pyridin-4-ylethyl]thiourea has a molecular weight of 265.38 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-pyridin-4-ylethyl]thiourea is sourced from PubChem (CID 970172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).