1-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-3-phenylthiourea

C17H19ClN2OS — CID 823219

IUPAC1-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-3-phenylthiourea
SMILESCC(C)Oc1ccc(CNC(=S)Nc2ccccc2)cc1Cl
InChIInChI=1S/C17H19ClN2OS/c1-12(2)21-16-9-8-13(10-15(16)18)11-19-17(22)20-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H2,19,20,22)
InChIKeyLHWULTOXMMQPCS-UHFFFAOYSA-N
MW334.87 g/mol
LogP4.61
Rot. Bonds5

About 1-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-3-phenylthiourea

1-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-3-phenylthiourea (PubChem CID 823219) has the molecular formula C17H19ClN2OS and a molecular weight of 334.87 g/mol. Its IUPAC name is 1-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-3-phenylthiourea
PubChem CID823219
Molecular FormulaC17H19ClN2OS
Molecular Weight334.87 g/mol
Exact Mass334.09
IUPAC Name1-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-3-phenylthiourea
SMILESCC(C)Oc1ccc(CNC(=S)Nc2ccccc2)cc1Cl
InChIInChI=1S/C17H19ClN2OS/c1-12(2)21-16-9-8-13(10-15(16)18)11-19-17(22)20-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H2,19,20,22)
InChIKeyLHWULTOXMMQPCS-UHFFFAOYSA-N
XLogP4.61
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 54.61
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-methoxybenzyl)-N'-phenylthiourea
CID 773303
1-[(3-Chloro-4-propoxyphenyl)methyl]-3-phenylthiourea
CID 1931924
1-(4-Chloro-2-methylphenyl)-3-(3-methoxybenzyl)thiourea
CID 895511
N-(3-chloro-4-fluorophenyl)-N'-(4-methoxybenzyl)thiourea
CID 972352
3-(4-Chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylthiourea
CID 2105732
N-(3-chloro-4-methoxybenzyl)-N'-phenylthiourea
CID 759006
1-[(3-Chloro-4-ethoxyphenyl)methyl]-3-phenylthiourea
CID 789773
N-(3-chlorophenyl)-N'-(4-methoxybenzyl)thiourea
CID 2165837
1-[(4-Methoxyphenyl)methyl]-3-(2-methylphenyl)thiourea
CID 886368
1-[2-[(3-Chloro-4-methoxyphenyl)methylthio]ethyl]-3-phenylthiourea
CID 1870807
3-(3-chlorobenzyl)-N-(4-ethoxyphenyl)tetrahydropyrimidine-1(2H)-carbothioamide
CID 16193360
3-(3-chlorobenzyl)-N-(4-methoxyphenyl)tetrahydropyrimidine-1(2H)-carbothioamide
CID 16193401

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-3-phenylthiourea (CID 823219) is 1-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-3-phenylthiourea is CC(C)Oc1ccc(CNC(=S)Nc2ccccc2)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-3-phenylthiourea?
The InChIKey is LHWULTOXMMQPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2OS/c1-12(2)21-16-9-8-13(10-15(16)18)11-19-17(22)20-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-3-phenylthiourea?
1-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-3-phenylthiourea has a molecular weight of 334.87 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-3-phenylthiourea is sourced from PubChem (CID 823219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).