1-(3-methoxy-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea

C12H17N3O2S — CID 133172406

IUPAC1-(3-methoxy-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1cccnc1NC(=S)NCC1CCCO1
InChIInChI=1S/C12H17N3O2S/c1-16-10-5-2-6-13-11(10)15-12(18)14-8-9-4-3-7-17-9/h2,5-6,9H,3-4,7-8H2,1H3,(H2,13,14,15,18)
InChIKeyGCGHFVHLRCFWMA-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.56
Rot. Bonds4

About 1-(3-methoxy-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea

1-(3-methoxy-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 133172406) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(3-methoxy-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3-methoxy-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID133172406
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-(3-methoxy-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1cccnc1NC(=S)NCC1CCCO1
InChIInChI=1S/C12H17N3O2S/c1-16-10-5-2-6-13-11(10)15-12(18)14-8-9-4-3-7-17-9/h2,5-6,9H,3-4,7-8H2,1H3,(H2,13,14,15,18)
InChIKeyGCGHFVHLRCFWMA-UHFFFAOYSA-N
XLogP1.56
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
CID 3627232
1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2910234
1-(6-methoxy-3-pyridinyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7943406
2-(2-methoxyanilino)-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 51250549
1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799412
1-(2-methoxy-3-pyridinyl)-3-(oxolan-2-ylmethyl)urea
CID 47042572
1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19677559
1-(3-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)urea
CID 47237171
3-methyl-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 62254757
1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
2-(4-methoxyanilino)-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 44759391
1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2913013

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(3-methoxy-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea (CID 133172406) is 1-(3-methoxy-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(3-methoxy-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(3-methoxy-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea is COc1cccnc1NC(=S)NCC1CCCO1.
What is the InChIKey of 1-(3-methoxy-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is GCGHFVHLRCFWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-16-10-5-2-6-13-11(10)15-12(18)14-8-9-4-3-7-17-9/h2,5-6,9H,3-4,7-8H2,1H3,(H2,13,14,15,18).
What are the key properties of 1-(3-methoxy-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea?
1-(3-methoxy-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 267.35 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 133172406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).