1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea

C22H26FN3OS2 — CID 100622585

IUPAC1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESO=C(c1ccc(NC(=S)NCCSCc2ccccc2F)cc1)N1CCCCC1
InChIInChI=1S/C22H26FN3OS2/c23-20-7-3-2-6-18(20)16-29-15-12-24-22(28)25-19-10-8-17(9-11-19)21(27)26-13-4-1-5-14-26/h2-3,6-11H,1,4-5,12-16H2,(H2,24,25,28)
InChIKeyKQQIXOLWOZAJNJ-UHFFFAOYSA-N
MW431.60 g/mol
LogP4.67
Rot. Bonds7

About 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea

1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (PubChem CID 100622585) has the molecular formula C22H26FN3OS2 and a molecular weight of 431.60 g/mol. Its IUPAC name is 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
PubChem CID100622585
Molecular FormulaC22H26FN3OS2
Molecular Weight431.60 g/mol
Exact Mass431.15
IUPAC Name1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
SMILESO=C(c1ccc(NC(=S)NCCSCc2ccccc2F)cc1)N1CCCCC1
InChIInChI=1S/C22H26FN3OS2/c23-20-7-3-2-6-18(20)16-29-15-12-24-22(28)25-19-10-8-17(9-11-19)21(27)26-13-4-1-5-14-26/h2-3,6-11H,1,4-5,12-16H2,(H2,24,25,28)
InChIKeyKQQIXOLWOZAJNJ-UHFFFAOYSA-N
XLogP4.67
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100605109
1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100697448
1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100622499
1-(1,3-benzodioxol-5-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea
CID 100621618
4-(carbamoylamino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 78806424
methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100622131
2-(2-fluorophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide
CID 18159675
1-[3-(N-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100742853
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 9490231
1-[4-(azepane-1-carbonyl)phenyl]-3-[(2-chlorophenyl)methyl]urea
CID 52667072
1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 2954454
1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17279697

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The IUPAC name of 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea (CID 100622585) is 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The canonical SMILES for 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is O=C(c1ccc(NC(=S)NCCSCc2ccccc2F)cc1)N1CCCCC1.
What is the InChIKey of 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
The InChIKey is KQQIXOLWOZAJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3OS2/c23-20-7-3-2-6-18(20)16-29-15-12-24-22(28)25-19-10-8-17(9-11-19)21(27)26-13-4-1-5-14-26/h2-3,6-11H,1,4-5,12-16H2,(H2,24,25,28).
What are the key properties of 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea?
1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea has a molecular weight of 431.60 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea is sourced from PubChem (CID 100622585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).