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

C17H19ClN2OS — CID 100606891

IUPAC1-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCC(C)Oc1ccc(NC(=S)NCc2ccccc2Cl)cc1
InChIInChI=1S/C17H19ClN2OS/c1-12(2)21-15-9-7-14(8-10-15)20-17(22)19-11-13-5-3-4-6-16(13)18/h3-10,12H,11H2,1-2H3,(H2,19,20,22)
InChIKeyLBHIOVHKUNISQL-UHFFFAOYSA-N
MW334.87 g/mol
LogP4.61
Rot. Bonds5

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

1-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea (PubChem CID 100606891) has the molecular formula C17H19ClN2OS and a molecular weight of 334.87 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
PubChem CID100606891
Molecular FormulaC17H19ClN2OS
Molecular Weight334.87 g/mol
Exact Mass334.09
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCC(C)Oc1ccc(NC(=S)NCc2ccccc2Cl)cc1
InChIInChI=1S/C17H19ClN2OS/c1-12(2)21-15-9-7-14(8-10-15)20-17(22)19-11-13-5-3-4-6-16(13)18/h3-10,12H,11H2,1-2H3,(H2,19,20,22)
InChIKeyLBHIOVHKUNISQL-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

1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100590551
N-[(2-chlorophenyl)methyl]-N'-(4-propan-2-yloxyphenyl)propanediamide
CID 108946631
2-N-[(2-chlorophenyl)methyl]-1-N-(4-propan-2-yloxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109136243
1-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)thiourea
CID 800738
1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 58752930
3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid
CID 3008622
1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100627186
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100598612
1-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]thiourea
CID 5017956
1-methyl-3-(4-propan-2-yloxyphenyl)thiourea
CID 59748887
2-[2-(2,6-dichloroanilino)phenyl]-N-(4-propan-2-yloxyphenyl)acetamide
CID 54789933
1-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)urea
CID 6469547

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea (CID 100606891) is 1-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea is CC(C)Oc1ccc(NC(=S)NCc2ccccc2Cl)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The InChIKey is LBHIOVHKUNISQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2OS/c1-12(2)21-15-9-7-14(8-10-15)20-17(22)19-11-13-5-3-4-6-16(13)18/h3-10,12H,11H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea?
1-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea 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-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea is sourced from PubChem (CID 100606891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).