1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea

C21H27FN3S+ — CID 8500314

IUPAC1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
SMILESFc1ccc(CNC(=S)NCc2ccccc2C[NH+]2CCCCC2)cc1
InChIInChI=1S/C21H26FN3S/c22-20-10-8-17(9-11-20)14-23-21(26)24-15-18-6-2-3-7-19(18)16-25-12-4-1-5-13-25/h2-3,6-11H,1,4-5,12-16H2,(H2,23,24,26)/p+1
InChIKeyCYXYSGYHKXJOKN-UHFFFAOYSA-O
MW372.53 g/mol
LogP2.56
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea

1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea (PubChem CID 8500314) has the molecular formula C21H27FN3S+ and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
PubChem CID8500314
Molecular FormulaC21H27FN3S+
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
SMILESFc1ccc(CNC(=S)NCc2ccccc2C[NH+]2CCCCC2)cc1
InChIInChI=1S/C21H26FN3S/c22-20-10-8-17(9-11-20)14-23-21(26)24-15-18-6-2-3-7-19(18)16-25-12-4-1-5-13-25/h2-3,6-11H,1,4-5,12-16H2,(H2,23,24,26)/p+1
InChIKeyCYXYSGYHKXJOKN-UHFFFAOYSA-O
XLogP2.56
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 52.56
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-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8500283
1-[(4-fluorophenyl)methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiourea
CID 8562911
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-(1-benzylpiperidin-1-ium-4-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 7477674
N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]cyclohexanecarboxamide
CID 8968845
2-(4-fluorophenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 9318883
1-[(2-fluorophenyl)methyl]azepan-1-ium
CID 7439813
1-[(2-fluorophenyl)methyl]azocan-1-ium
CID 7446378
1-cyclohexyl-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea
CID 9283884

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea (CID 8500314) is 1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea is Fc1ccc(CNC(=S)NCc2ccccc2C[NH+]2CCCCC2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea?
The InChIKey is CYXYSGYHKXJOKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26FN3S/c22-20-10-8-17(9-11-20)14-23-21(26)24-15-18-6-2-3-7-19(18)16-25-12-4-1-5-13-25/h2-3,6-11H,1,4-5,12-16H2,(H2,23,24,26)/p+1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea?
1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea has a molecular weight of 372.53 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 8500314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).