1-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea

C16H18FN3S2 — CID 100698285

IUPAC1-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea
SMILESFc1ccccc1CSCCCNC(=S)Nc1cccnc1
InChIInChI=1S/C16H18FN3S2/c17-15-7-2-1-5-13(15)12-22-10-4-9-19-16(21)20-14-6-3-8-18-11-14/h1-3,5-8,11H,4,9-10,12H2,(H2,19,20,21)
InChIKeyRXSNHFLVIVAWJD-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.83
Rot. Bonds7

About 1-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea

1-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea (PubChem CID 100698285) has the molecular formula C16H18FN3S2 and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea
PubChem CID100698285
Molecular FormulaC16H18FN3S2
Molecular Weight335.47 g/mol
Exact Mass335.09
IUPAC Name1-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea
SMILESFc1ccccc1CSCCCNC(=S)Nc1cccnc1
InChIInChI=1S/C16H18FN3S2/c17-15-7-2-1-5-13(15)12-22-10-4-9-19-16(21)20-14-6-3-8-18-11-14/h1-3,5-8,11H,4,9-10,12H2,(H2,19,20,21)
InChIKeyRXSNHFLVIVAWJD-UHFFFAOYSA-N
XLogP3.83
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.83
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-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100697448
1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100697573
1-[3-(2-chlorophenyl)propyl]-3-pyridin-3-ylthiourea
CID 100672338
methyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100697885
1-(2-hydroxyethyl)-3-pyridin-3-ylthiourea
CID 21497182
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698016
1-(1,3-benzodioxol-5-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea
CID 100621618
methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100622131
2-(2-fluorophenyl)-N-pyridin-3-ylacetamide
CID 4195275
1-[2-(4-methylphenyl)sulfanylethyl]-3-pyridin-3-ylthiourea
CID 100585048
1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100696168
1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100622585

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea (CID 100698285) is 1-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea is Fc1ccccc1CSCCCNC(=S)Nc1cccnc1.
What is the InChIKey of 1-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea?
The InChIKey is RXSNHFLVIVAWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3S2/c17-15-7-2-1-5-13(15)12-22-10-4-9-19-16(21)20-14-6-3-8-18-11-14/h1-3,5-8,11H,4,9-10,12H2,(H2,19,20,21).
What are the key properties of 1-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea?
1-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea has a molecular weight of 335.47 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 100698285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).