1-(3-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea

C14H20N2O2S — CID 19675898

IUPAC1-(3-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
SMILESCOc1cccc(NC(=S)NC(C)C2CCCO2)c1
InChIInChI=1S/C14H20N2O2S/c1-10(13-7-4-8-18-13)15-14(19)16-11-5-3-6-12(9-11)17-2/h3,5-6,9-10,13H,4,7-8H2,1-2H3,(H2,15,16,19)
InChIKeyXUZBEHMRFHPTDF-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.55
Rot. Bonds4

About 1-(3-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea

1-(3-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea (PubChem CID 19675898) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
PubChem CID19675898
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-(3-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
SMILESCOc1cccc(NC(=S)NC(C)C2CCCO2)c1
InChIInChI=1S/C14H20N2O2S/c1-10(13-7-4-8-18-13)15-14(19)16-11-5-3-6-12(9-11)17-2/h3,5-6,9-10,13H,4,7-8H2,1-2H3,(H2,15,16,19)
InChIKeyXUZBEHMRFHPTDF-UHFFFAOYSA-N
XLogP2.55
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
CID 19675917
1-(4-chlorophenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
CID 19675893
1-[4-[(2S)-butan-2-yl]phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]thiourea
CID 7450092
1-(4-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 6468062
2-(3-methoxyanilino)-2-(oxolan-2-yl)acetamide
CID 82838220
(2R)-N-(3-methoxyphenyl)oxolane-2-carboxamide
CID 898392
1-(3-acetylphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 3246785
1-(2,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 6467333
1-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8619758
3-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61193817
2-hydroxy-4-methoxy-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]benzamide
CID 93044901
1-(2-chloro-4-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 86862826

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea (CID 19675898) is 1-(3-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea is COc1cccc(NC(=S)NC(C)C2CCCO2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea?
The InChIKey is XUZBEHMRFHPTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10(13-7-4-8-18-13)15-14(19)16-11-5-3-6-12(9-11)17-2/h3,5-6,9-10,13H,4,7-8H2,1-2H3,(H2,15,16,19).
What are the key properties of 1-(3-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea?
1-(3-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea has a molecular weight of 280.39 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea is sourced from PubChem (CID 19675898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).