1-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea

C10H13FN2OS — CID 12622952

IUPAC1-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)NCc1ccccc1F
InChIInChI=1S/C10H13FN2OS/c11-9-4-2-1-3-8(9)7-13-10(15)12-5-6-14/h1-4,14H,5-7H2,(H2,12,13,15)
InChIKeyQFJJVKARRKXGDM-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.78
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea

1-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea (PubChem CID 12622952) has the molecular formula C10H13FN2OS and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea
PubChem CID12622952
Molecular FormulaC10H13FN2OS
Molecular Weight228.29 g/mol
Exact Mass228.07
IUPAC Name1-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)NCc1ccccc1F
InChIInChI=1S/C10H13FN2OS/c11-9-4-2-1-3-8(9)7-13-10(15)12-5-6-14/h1-4,14H,5-7H2,(H2,12,13,15)
InChIKeyQFJJVKARRKXGDM-UHFFFAOYSA-N
XLogP0.78
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzylethanolamine
CID 4348
N-benzyl-N'-(2-hydroxyethyl)thiourea
CID 2731003
N-(2-hydroxyethyl)benzenecarbothioamide
CID 2731056
N-[2-(4-fluorophenyl)ethyl]-N'-(3-methoxypropyl)thiourea
CID 2171093
1-Benzyl-3-(4-fluorobenzyl)thiourea
CID 8619051
Thiourea, N-(phenylmethyl)-N'-2-propenyl-
CID 1581206
N-(4-fluorobenzyl)thiourea
CID 2826107
2-{[(4-Fluorophenyl)methyl]amino}ethan-1-ol
CID 3614545
1-Cyclohexyl-3-(4-fluorobenzyl)thiourea
CID 881253
N-benzyl-3-hydroxypiperidine-1-carbothioamide
CID 2960136
N-cycloheptyl-N'-(4-fluorobenzyl)thiourea
CID 970774
2-({[Benzylamino]thioxomethyl}amino)acetic acid
CID 2329362

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea (CID 12622952) is 1-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea is OCCNC(=S)NCc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea?
The InChIKey is QFJJVKARRKXGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2OS/c11-9-4-2-1-3-8(9)7-13-10(15)12-5-6-14/h1-4,14H,5-7H2,(H2,12,13,15).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea?
1-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea has a molecular weight of 228.29 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 12622952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).