1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea

C10H12F2N2OS — CID 12992868

IUPAC1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)NCc1c(F)cccc1F
InChIInChI=1S/C10H12F2N2OS/c11-8-2-1-3-9(12)7(8)6-14-10(16)13-4-5-15/h1-3,15H,4-6H2,(H2,13,14,16)
InChIKeyWVMHPHLXDXQJAL-UHFFFAOYSA-N
MW246.28 g/mol
LogP0.92
Rot. Bonds4

About 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea

1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea (PubChem CID 12992868) has the molecular formula C10H12F2N2OS and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea
PubChem CID12992868
Molecular FormulaC10H12F2N2OS
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea
SMILESOCCNC(=S)NCc1c(F)cccc1F
InChIInChI=1S/C10H12F2N2OS/c11-8-2-1-3-9(12)7(8)6-14-10(16)13-4-5-15/h1-3,15H,4-6H2,(H2,13,14,16)
InChIKeyWVMHPHLXDXQJAL-UHFFFAOYSA-N
XLogP0.92
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-N'-(2-hydroxyethyl)thiourea
CID 2731003
N-(2-hydroxyethyl)benzenecarbothioamide
CID 2731056
3-(Benzylamino)-1,1,1-trifluoropropan-2-ol
CID 3787794
N-[2-(4-fluorophenyl)ethyl]-N'-(3-methoxypropyl)thiourea
CID 2171093
Thiourea, N-(phenylmethyl)-N'-2-propenyl-
CID 1581206
N-(4-fluorobenzyl)thiourea
CID 2826107
2-{[(4-Fluorophenyl)methyl]amino}ethan-1-ol
CID 3614545
N-benzyl-3-hydroxypiperidine-1-carbothioamide
CID 2960136
N,N'-di(4-fluorobenzyl)thiourea
CID 2737815
1-(2-Hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
1-Ethyl-3-(4-fluorobenzyl)thiourea
CID 805513
5-Hydroxymethyl-2-mercapto-1-benzylimidazole
CID 2779712

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea (CID 12992868) is 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea is OCCNC(=S)NCc1c(F)cccc1F.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea?
The InChIKey is WVMHPHLXDXQJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2OS/c11-8-2-1-3-9(12)7(8)6-14-10(16)13-4-5-15/h1-3,15H,4-6H2,(H2,13,14,16).
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea?
1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea has a molecular weight of 246.28 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 12992868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).