1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea

C12H17N3OS — CID 131865654

IUPAC1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESNc1ccccc1NC(=S)NCC1CCCO1
InChIInChI=1S/C12H17N3OS/c13-10-5-1-2-6-11(10)15-12(17)14-8-9-4-3-7-16-9/h1-2,5-6,9H,3-4,7-8,13H2,(H2,14,15,17)
InChIKeySQEZVCLIVGKXGY-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.73
Rot. Bonds3

About 1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea

1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 131865654) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID131865654
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESNc1ccccc1NC(=S)NCC1CCCO1
InChIInChI=1S/C12H17N3OS/c13-10-5-1-2-6-11(10)15-12(17)14-8-9-4-3-7-16-9/h1-2,5-6,9H,3-4,7-8,13H2,(H2,14,15,17)
InChIKeySQEZVCLIVGKXGY-UHFFFAOYSA-N
XLogP1.73
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)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

1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2910234
1-(2-benzoylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 51390207
1-(2-benzoylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51390206
2-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 43115525
1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 800709
1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799811
1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 8659316
1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19687244
1-benzyl-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 2448710
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 972556

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea (CID 131865654) is 1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea is Nc1ccccc1NC(=S)NCC1CCCO1.
What is the InChIKey of 1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is SQEZVCLIVGKXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c13-10-5-1-2-6-11(10)15-12(17)14-8-9-4-3-7-16-9/h1-2,5-6,9H,3-4,7-8,13H2,(H2,14,15,17).
What are the key properties of 1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea?
1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 251.35 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 131865654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).