1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea

C16H18FN5S — CID 146928698

IUPAC1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea
SMILESFc1ccc(N2CCC(NC(=S)Nc3cccnc3)CC2)nc1
InChIInChI=1S/C16H18FN5S/c17-12-3-4-15(19-10-12)22-8-5-13(6-9-22)20-16(23)21-14-2-1-7-18-11-14/h1-4,7,10-11,13H,5-6,8-9H2,(H2,20,21,23)
InChIKeyAEOLONWQRYWMJE-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.57
Rot. Bonds3

About 1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea

1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea (PubChem CID 146928698) has the molecular formula C16H18FN5S and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea
PubChem CID146928698
Molecular FormulaC16H18FN5S
Molecular Weight331.42 g/mol
Exact Mass331.13
IUPAC Name1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea
SMILESFc1ccc(N2CCC(NC(=S)Nc3cccnc3)CC2)nc1
InChIInChI=1S/C16H18FN5S/c17-12-3-4-15(19-10-12)22-8-5-13(6-9-22)20-16(23)21-14-2-1-7-18-11-14/h1-4,7,10-11,13H,5-6,8-9H2,(H2,20,21,23)
InChIKeyAEOLONWQRYWMJE-UHFFFAOYSA-N
XLogP2.57
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.57
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-pyridin-3-yl-3-[1-[4-(4,4,4-trifluorobutoxy)-2-pyridinyl]piperidin-4-yl]thiourea
CID 148877476
1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 155523807
1-cyclopropyl-3-(6-morpholin-4-yl-3-pyridinyl)thiourea
CID 94591469
1-[1-[3-methyl-4-(4-methylphenoxy)-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 159407189
1-[1-[3-cyano-4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
CID 147859552
1-cyclobutyl-3-pyridin-3-ylurea
CID 115617592
1-cyclopropyl-3-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]urea
CID 113010170
1-(1-ethylpiperidin-4-yl)-3-pyridin-3-ylurea
CID 47014459
1-N-[1-[4-[(3,4-difluorophenyl)methoxy]-2-pyridinyl]piperidin-4-yl]-1-N'-pyridin-3-ylethene-1,1-diamine
CID 166663553
4-chloro-1-(5-fluoro-2-pyridinyl)azepane
CID 131020139
1-[1-(6-fluoro-2-methylquinolin-4-yl)piperidin-4-yl]-3-phenylthiourea
CID 118729694
N-[[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]methyl]cyclopropanamine
CID 55090808

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea (CID 146928698) is 1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea is Fc1ccc(N2CCC(NC(=S)Nc3cccnc3)CC2)nc1.
What is the InChIKey of 1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea?
The InChIKey is AEOLONWQRYWMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5S/c17-12-3-4-15(19-10-12)22-8-5-13(6-9-22)20-16(23)21-14-2-1-7-18-11-14/h1-4,7,10-11,13H,5-6,8-9H2,(H2,20,21,23).
What are the key properties of 1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea?
1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea has a molecular weight of 331.42 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 146928698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).