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

C18H21ClN2OS — CID 100665632

IUPAC1-(3-chloro-4-methylphenyl)-3-[(3-propan-2-yloxyphenyl)methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2cccc(OC(C)C)c2)cc1Cl
InChIInChI=1S/C18H21ClN2OS/c1-12(2)22-16-6-4-5-14(9-16)11-20-18(23)21-15-8-7-13(3)17(19)10-15/h4-10,12H,11H2,1-3H3,(H2,20,21,23)
InChIKeyUKONHFODSLXWEZ-UHFFFAOYSA-N
MW348.90 g/mol
LogP4.92
Rot. Bonds5

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

1-(3-chloro-4-methylphenyl)-3-[(3-propan-2-yloxyphenyl)methyl]thiourea (PubChem CID 100665632) has the molecular formula C18H21ClN2OS and a molecular weight of 348.90 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(3-propan-2-yloxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[(3-propan-2-yloxyphenyl)methyl]thiourea
PubChem CID100665632
Molecular FormulaC18H21ClN2OS
Molecular Weight348.90 g/mol
Exact Mass348.11
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[(3-propan-2-yloxyphenyl)methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2cccc(OC(C)C)c2)cc1Cl
InChIInChI=1S/C18H21ClN2OS/c1-12(2)22-16-6-4-5-14(9-16)11-20-18(23)21-15-8-7-13(3)17(19)10-15/h4-10,12H,11H2,1-3H3,(H2,20,21,23)
InChIKeyUKONHFODSLXWEZ-UHFFFAOYSA-N
XLogP4.92
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.90
LogP ≤ 54.92
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

1-(3-chloro-4-methylphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea
CID 100668268
1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100635319
methyl 2-chloro-5-[3-(3-propan-2-yloxyphenyl)propylcarbamothioylamino]benzoate
CID 100680536
N-(3-chloro-4-methylphenyl)-2-(3-ethylphenoxy)propanamide
CID 53267219
methyl 2-methyl-3-[(3-propan-2-yloxyphenyl)methylcarbamothioylamino]benzoate
CID 100665790
1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 3865446
(2S)-2-(4-chloro-3-methylphenoxy)-N-[(3-propan-2-yloxyphenyl)methyl]propanamide
CID 99132987
2-chloro-N-cyclopropyl-5-[(3-propan-2-yloxyphenyl)methylcarbamoylamino]benzamide
CID 55836840
1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100673188
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(3-propan-2-yloxyphenyl)propyl]thiourea
CID 100680417
1-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100606891
2-(2,5-dimethylphenyl)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 53283832

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(3-propan-2-yloxyphenyl)methyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(3-propan-2-yloxyphenyl)methyl]thiourea (CID 100665632) is 1-(3-chloro-4-methylphenyl)-3-[(3-propan-2-yloxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(3-propan-2-yloxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(3-propan-2-yloxyphenyl)methyl]thiourea is Cc1ccc(NC(=S)NCc2cccc(OC(C)C)c2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(3-propan-2-yloxyphenyl)methyl]thiourea?
The InChIKey is UKONHFODSLXWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2OS/c1-12(2)22-16-6-4-5-14(9-16)11-20-18(23)21-15-8-7-13(3)17(19)10-15/h4-10,12H,11H2,1-3H3,(H2,20,21,23).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(3-propan-2-yloxyphenyl)methyl]thiourea?
1-(3-chloro-4-methylphenyl)-3-[(3-propan-2-yloxyphenyl)methyl]thiourea has a molecular weight of 348.90 g/mol, XLogP of 4.92, 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-methylphenyl)-3-[(3-propan-2-yloxyphenyl)methyl]thiourea is sourced from PubChem (CID 100665632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).