1-(3,4-dichlorophenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea

C13H16Cl2N2OS — CID 60729222

IUPAC1-(3,4-dichlorophenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
SMILESS=C(NCCC1CCCO1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2OS/c14-11-4-3-9(8-12(11)15)17-13(19)16-6-5-10-2-1-7-18-10/h3-4,8,10H,1-2,5-7H2,(H2,16,17,19)
InChIKeyLSSPNAFOZIASIC-UHFFFAOYSA-N
MW319.26 g/mol
LogP3.85
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea

1-(3,4-dichlorophenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea (PubChem CID 60729222) has the molecular formula C13H16Cl2N2OS and a molecular weight of 319.26 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
PubChem CID60729222
Molecular FormulaC13H16Cl2N2OS
Molecular Weight319.26 g/mol
Exact Mass318.04
IUPAC Name1-(3,4-dichlorophenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
SMILESS=C(NCCC1CCCO1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2OS/c14-11-4-3-9(8-12(11)15)17-13(19)16-6-5-10-2-1-7-18-10/h3-4,8,10H,1-2,5-7H2,(H2,16,17,19)
InChIKeyLSSPNAFOZIASIC-UHFFFAOYSA-N
XLogP3.85
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,4-dichlorophenyl)-3-[2-(oxolan-2-yl)ethyl]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-[3-[2-(oxolan-2-yl)ethylcarbamothioylamino]phenyl]acetamide
CID 60733960
1-(3-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
CID 60729328
1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19677559
1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8618647
1-(4-chloro-3-nitrophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8618650
N-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)propanamide
CID 109016147
1-(2,6-diethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
CID 60729630
N-(3-chloro-4-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956710
1-(3,5-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8658316
3-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 78925566
1-[2-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 62542838
N-(3,4-dichlorophenyl)-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119670892

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea (CID 60729222) is 1-(3,4-dichlorophenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea is S=C(NCCC1CCCO1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea?
The InChIKey is LSSPNAFOZIASIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2OS/c14-11-4-3-9(8-12(11)15)17-13(19)16-6-5-10-2-1-7-18-10/h3-4,8,10H,1-2,5-7H2,(H2,16,17,19).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea?
1-(3,4-dichlorophenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea has a molecular weight of 319.26 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea is sourced from PubChem (CID 60729222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).