1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C13H17FN2OS — CID 8619072

IUPAC1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESFc1ccc(CNC(=S)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C13H17FN2OS/c14-11-5-3-10(4-6-11)8-15-13(18)16-9-12-2-1-7-17-12/h3-6,12H,1-2,7-9H2,(H2,15,16,18)/t12-/m0/s1
InChIKeyOHUMLWLXMFIEBH-LBPRGKRZSA-N
MW268.36 g/mol
LogP1.97
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 8619072) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID8619072
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESFc1ccc(CNC(=S)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C13H17FN2OS/c14-11-5-3-10(4-6-11)8-15-13(18)16-9-12-2-1-7-17-12/h3-6,12H,1-2,7-9H2,(H2,15,16,18)/t12-/m0/s1
InChIKeyOHUMLWLXMFIEBH-LBPRGKRZSA-N
XLogP1.97
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(tetrahydrofuran-2-ylmethyl)-3,4-dihydroisoquinoline-2(1H)-carbothioamide
CID 4767732
(3-Fluoro-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine hydrobromide
CID 24746777
1-(2-Phenylethyl)-3-(tetrahydrofuran-2-ylmethyl)thiourea
CID 2918416
2-fluoro-N-(((tetrahydrofuran-2-yl)methyl)carbamothioyl)benzamide
CID 2929792
N~2~-{[cyclohexyl(2-fluorobenzyl)amino]carbonothioyl}-N~1~-(tetrahydrofuran-2-ylmethyl)glycinamide
CID 16193390
(4-Fluoro-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine hydrobromide
CID 24746785
(2-Fluoro-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine hydrobromide
CID 24746787
1-(4-fluorophenyl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine
CID 832718
(3-Fluoro-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine
CID 3156813
N~2~-{[cyclohexyl(4-fluorobenzyl)amino]carbonothioyl}-N~1~-(tetrahydrofuran-2-ylmethyl)glycinamide
CID 4380794
1-[(4-Fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 5141275
5-Benzyl-1-(oxolan-2-ylmethyl)-1,3,5-triazinane-2-thione
CID 3546586

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 8619072) is 1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is Fc1ccc(CNC(=S)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is OHUMLWLXMFIEBH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17FN2OS/c14-11-5-3-10(4-6-11)8-15-13(18)16-9-12-2-1-7-17-12/h3-6,12H,1-2,7-9H2,(H2,15,16,18)/t12-/m0/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 268.36 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8619072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).