1-(4-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)thiourea

C14H21FN3S+ — CID 7346759

IUPAC1-(4-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)thiourea
SMILESFc1ccc(NC(=S)NCC[NH+]2CCCCC2)cc1
InChIInChI=1S/C14H20FN3S/c15-12-4-6-13(7-5-12)17-14(19)16-8-11-18-9-2-1-3-10-18/h4-7H,1-3,8-11H2,(H2,16,17,19)/p+1
InChIKeyDMDXFERDNSNZTI-UHFFFAOYSA-O
MW282.41 g/mol
LogP1.18
Rot. Bonds4

About 1-(4-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)thiourea

1-(4-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)thiourea (PubChem CID 7346759) has the molecular formula C14H21FN3S+ and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)thiourea
PubChem CID7346759
Molecular FormulaC14H21FN3S+
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-(4-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)thiourea
SMILESFc1ccc(NC(=S)NCC[NH+]2CCCCC2)cc1
InChIInChI=1S/C14H20FN3S/c15-12-4-6-13(7-5-12)17-14(19)16-8-11-18-9-2-1-3-10-18/h4-7H,1-3,8-11H2,(H2,16,17,19)/p+1
InChIKeyDMDXFERDNSNZTI-UHFFFAOYSA-O
XLogP1.18
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.18
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)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea
CID 4549456
1-(4-fluorophenyl)-3-pentylthiourea
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1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea
CID 8618793
1-(2-morpholin-4-ium-4-ylethyl)-3-(4-nitrophenyl)thiourea
CID 7066388
1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7303712
N-[2-[(4-ethylphenyl)carbamothioylamino]ethyl]-4-fluorobenzamide
CID 47510248
1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]thiourea
CID 20787802
1-(4-fluorophenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8654152
1-[4-(1-adamantyl)phenyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8659922
1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea
CID 3450278
1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8500314

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)thiourea (CID 7346759) is 1-(4-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)thiourea is Fc1ccc(NC(=S)NCC[NH+]2CCCCC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)thiourea?
The InChIKey is DMDXFERDNSNZTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20FN3S/c15-12-4-6-13(7-5-12)17-14(19)16-8-11-18-9-2-1-3-10-18/h4-7H,1-3,8-11H2,(H2,16,17,19)/p+1.
What are the key properties of 1-(4-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)thiourea?
1-(4-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)thiourea has a molecular weight of 282.41 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(2-piperidin-1-ium-1-ylethyl)thiourea is sourced from PubChem (CID 7346759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).