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

C13H17ClN2OS — CID 19675893

IUPAC1-(4-chlorophenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
SMILESCC(NC(=S)Nc1ccc(Cl)cc1)C1CCCO1
InChIInChI=1S/C13H17ClN2OS/c1-9(12-3-2-8-17-12)15-13(18)16-11-6-4-10(14)5-7-11/h4-7,9,12H,2-3,8H2,1H3,(H2,15,16,18)
InChIKeyUEAPEKCZWOZBIN-UHFFFAOYSA-N
MW284.81 g/mol
LogP3.19
Rot. Bonds3

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

1-(4-chlorophenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea (PubChem CID 19675893) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
PubChem CID19675893
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name1-(4-chlorophenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
SMILESCC(NC(=S)Nc1ccc(Cl)cc1)C1CCCO1
InChIInChI=1S/C13H17ClN2OS/c1-9(12-3-2-8-17-12)15-13(18)16-11-6-4-10(14)5-7-11/h4-7,9,12H,2-3,8H2,1H3,(H2,15,16,18)
InChIKeyUEAPEKCZWOZBIN-UHFFFAOYSA-N
XLogP3.19
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-N'-[1-(oxolan-2-yl)ethyl]oxamide
CID 47229364
1-[4-[(2S)-butan-2-yl]phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]thiourea
CID 7450092
1-(3,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
CID 19675917
1-(3-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
CID 19675898
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2209285
2-(4-chlorophenyl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]acetamide
CID 42563052
4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61198516
4-chloro-N-[3-methyl-1-oxo-1-[1-(oxolan-2-yl)ethylamino]butan-2-yl]benzamide
CID 55609498
1-(4-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 6468062
1-[(4-chlorophenyl)methyl]-1-methyl-3-[1-(oxolan-2-yl)ethyl]urea
CID 134006670
1-(oxolan-2-yl)ethylthiourea
CID 43533883
1-[1-(4-chlorophenyl)cyclohexyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 95761001

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea (CID 19675893) is 1-(4-chlorophenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea is CC(NC(=S)Nc1ccc(Cl)cc1)C1CCCO1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea?
The InChIKey is UEAPEKCZWOZBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-9(12-3-2-8-17-12)15-13(18)16-11-6-4-10(14)5-7-11/h4-7,9,12H,2-3,8H2,1H3,(H2,15,16,18).
What are the key properties of 1-(4-chlorophenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea?
1-(4-chlorophenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea has a molecular weight of 284.81 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea is sourced from PubChem (CID 19675893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).