1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea

C14H20N2OS — CID 3350664

IUPAC1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea
SMILESCCN(CC1CCCO1)C(=S)Nc1ccccc1
InChIInChI=1S/C14H20N2OS/c1-2-16(11-13-9-6-10-17-13)14(18)15-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,15,18)
InChIKeyIJLPCCSQQRORNY-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.88
Rot. Bonds4

About 1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea

1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea (PubChem CID 3350664) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea
PubChem CID3350664
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea
SMILESCCN(CC1CCCO1)C(=S)Nc1ccccc1
InChIInChI=1S/C14H20N2OS/c1-2-16(11-13-9-6-10-17-13)14(18)15-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,15,18)
InChIKeyIJLPCCSQQRORNY-UHFFFAOYSA-N
XLogP2.88
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea 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-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 40626663
N-ethyl-N-(oxolan-2-ylmethyl)-2-(phenylcarbamoylamino)propanamide
CID 51091586
3-(4-ethoxyphenyl)-1-[(2-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3276529
3-cyclopropyl-1-ethyl-1-(oxolan-2-ylmethyl)thiourea
CID 115594267
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 1136768
3-(4-ethylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510880
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 1175245
3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 5046836
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 92965191
3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4105893
3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988241
methyl N-[3-[[ethyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate
CID 95314849

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea?
The IUPAC name of 1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea (CID 3350664) is 1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea.
What is the SMILES notation for 1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea?
The canonical SMILES for 1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea is CCN(CC1CCCO1)C(=S)Nc1ccccc1.
What is the InChIKey of 1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea?
The InChIKey is IJLPCCSQQRORNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-2-16(11-13-9-6-10-17-13)14(18)15-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,15,18).
What are the key properties of 1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea?
1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea has a molecular weight of 264.39 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea is sourced from PubChem (CID 3350664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).