1-(5-chloro-4-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea

C12H16ClN3OS — CID 133219907

IUPAC1-(5-chloro-4-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1cc(NC(=S)NCC2CCCO2)ncc1Cl
InChIInChI=1S/C12H16ClN3OS/c1-8-5-11(14-7-10(8)13)16-12(18)15-6-9-3-2-4-17-9/h5,7,9H,2-4,6H2,1H3,(H2,14,15,16,18)
InChIKeyZWQPFIDGKKXVGM-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.51
Rot. Bonds3

About 1-(5-chloro-4-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea

1-(5-chloro-4-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 133219907) has the molecular formula C12H16ClN3OS and a molecular weight of 285.80 g/mol. Its IUPAC name is 1-(5-chloro-4-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-4-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID133219907
Molecular FormulaC12H16ClN3OS
Molecular Weight285.80 g/mol
Exact Mass285.07
IUPAC Name1-(5-chloro-4-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1cc(NC(=S)NCC2CCCO2)ncc1Cl
InChIInChI=1S/C12H16ClN3OS/c1-8-5-11(14-7-10(8)13)16-12(18)15-6-9-3-2-4-17-9/h5,7,9H,2-4,6H2,1H3,(H2,14,15,16,18)
InChIKeyZWQPFIDGKKXVGM-UHFFFAOYSA-N
XLogP2.51
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.51
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-(2-chloro-4,6-dimethylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 43384857
1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799811
1-(3,5-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8658316
1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 800709
1-(3-chloro-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
CID 3627232
1-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 19403784
1-(6-methoxy-3-pyridinyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7943406
1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19677559
1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 27600507
1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799412

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(5-chloro-4-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea (CID 133219907) is 1-(5-chloro-4-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(5-chloro-4-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(5-chloro-4-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea is Cc1cc(NC(=S)NCC2CCCO2)ncc1Cl.
What is the InChIKey of 1-(5-chloro-4-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is ZWQPFIDGKKXVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3OS/c1-8-5-11(14-7-10(8)13)16-12(18)15-6-9-3-2-4-17-9/h5,7,9H,2-4,6H2,1H3,(H2,14,15,16,18).
What are the key properties of 1-(5-chloro-4-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea?
1-(5-chloro-4-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 285.80 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 133219907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).