1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea

C20H25FN3S+ — CID 8500283

IUPAC1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
SMILESFc1ccccc1NC(=S)NCc1ccccc1C[NH+]1CCCCC1
InChIInChI=1S/C20H24FN3S/c21-18-10-4-5-11-19(18)23-20(25)22-14-16-8-2-3-9-17(16)15-24-12-6-1-7-13-24/h2-5,8-11H,1,6-7,12-15H2,(H2,22,23,25)/p+1
InChIKeyJFPSPZRRLHUWRF-UHFFFAOYSA-O
MW358.51 g/mol
LogP2.88
Rot. Bonds5

About 1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea

1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea (PubChem CID 8500283) has the molecular formula C20H25FN3S+ and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
PubChem CID8500283
Molecular FormulaC20H25FN3S+
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
SMILESFc1ccccc1NC(=S)NCc1ccccc1C[NH+]1CCCCC1
InChIInChI=1S/C20H24FN3S/c21-18-10-4-5-11-19(18)23-20(25)22-14-16-8-2-3-9-17(16)15-24-12-6-1-7-13-24/h2-5,8-11H,1,6-7,12-15H2,(H2,22,23,25)/p+1
InChIKeyJFPSPZRRLHUWRF-UHFFFAOYSA-O
XLogP2.88
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8500314
2-(2-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810728
1-(4-methoxyphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8562833
1-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 8562925
1-[4-(difluoromethoxy)phenyl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8562880
1-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649540
1-[(2-fluorophenyl)methyl]azocan-1-ium
CID 7446378
1-[(2-fluorophenyl)methyl]azepan-1-ium
CID 7439813
N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]cyclohexanecarboxamide
CID 8968845
1-(2-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
CID 8787990
1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7303712
1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(2-fluorophenyl)thiourea
CID 8769095

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea (CID 8500283) is 1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea is Fc1ccccc1NC(=S)NCc1ccccc1C[NH+]1CCCCC1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea?
The InChIKey is JFPSPZRRLHUWRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24FN3S/c21-18-10-4-5-11-19(18)23-20(25)22-14-16-8-2-3-9-17(16)15-24-12-6-1-7-13-24/h2-5,8-11H,1,6-7,12-15H2,(H2,22,23,25)/p+1.
What are the key properties of 1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea?
1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea has a molecular weight of 358.51 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 8500283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).