1-(oxolan-2-ylmethyl)-3-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]thiourea

C21H27N5OS — CID 133219887

IUPAC1-(oxolan-2-ylmethyl)-3-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]thiourea
SMILESS=C(NCC1CCCO1)Nc1ccc(N2CCN(c3ccccc3)CC2)nc1
InChIInChI=1S/C21H27N5OS/c28-21(23-16-19-7-4-14-27-19)24-17-8-9-20(22-15-17)26-12-10-25(11-13-26)18-5-2-1-3-6-18/h1-3,5-6,8-9,15,19H,4,7,10-14,16H2,(H2,23,24,28)
InChIKeyZLCLPOWYXSRHOT-UHFFFAOYSA-N
MW397.55 g/mol
LogP2.87
Rot. Bonds5

About 1-(oxolan-2-ylmethyl)-3-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]thiourea

1-(oxolan-2-ylmethyl)-3-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]thiourea (PubChem CID 133219887) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-3-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]thiourea.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-3-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]thiourea
PubChem CID133219887
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name1-(oxolan-2-ylmethyl)-3-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]thiourea
SMILESS=C(NCC1CCCO1)Nc1ccc(N2CCN(c3ccccc3)CC2)nc1
InChIInChI=1S/C21H27N5OS/c28-21(23-16-19-7-4-14-27-19)24-17-8-9-20(22-15-17)26-12-10-25(11-13-26)18-5-2-1-3-6-18/h1-3,5-6,8-9,15,19H,4,7,10-14,16H2,(H2,23,24,28)
InChIKeyZLCLPOWYXSRHOT-UHFFFAOYSA-N
XLogP2.87
TPSA52.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 133254511
1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 133254489
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-(oxolan-2-ylmethyl)thiourea
CID 133254512
1-(6-methoxy-3-pyridinyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7943406
4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
N-(oxolan-2-ylmethyl)-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109252363
1-(1-benzylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 4768948
1-(1-benzylpyrazol-4-yl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51389953
1-[[(2R)-oxolan-2-yl]methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 8022384
6-morpholin-4-yl-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 724881
1-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 100852869
N-(oxolan-2-ylmethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
CID 46800492

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-2-ylmethyl)-3-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]thiourea?
The IUPAC name of 1-(oxolan-2-ylmethyl)-3-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]thiourea (CID 133219887) is 1-(oxolan-2-ylmethyl)-3-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]thiourea.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-3-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]thiourea?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-3-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]thiourea is S=C(NCC1CCCO1)Nc1ccc(N2CCN(c3ccccc3)CC2)nc1.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-3-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]thiourea?
The InChIKey is ZLCLPOWYXSRHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c28-21(23-16-19-7-4-14-27-19)24-17-8-9-20(22-15-17)26-12-10-25(11-13-26)18-5-2-1-3-6-18/h1-3,5-6,8-9,15,19H,4,7,10-14,16H2,(H2,23,24,28).
What are the key properties of 1-(oxolan-2-ylmethyl)-3-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]thiourea?
1-(oxolan-2-ylmethyl)-3-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]thiourea has a molecular weight of 397.55 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-3-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]thiourea is sourced from PubChem (CID 133219887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).