1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea

C18H21ClN2O2S — CID 53365187

IUPAC1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea
SMILESCOc1cc(NC(=S)Nc2cccc(C(C)C)c2)c(OC)cc1Cl
InChIInChI=1S/C18H21ClN2O2S/c1-11(2)12-6-5-7-13(8-12)20-18(24)21-15-10-16(22-3)14(19)9-17(15)23-4/h5-11H,1-4H3,(H2,20,21,24)
InChIKeyOYLYNTOKSQVBII-UHFFFAOYSA-N
MW364.90 g/mol
LogP5.29
Rot. Bonds5

About 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea

1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea (PubChem CID 53365187) has the molecular formula C18H21ClN2O2S and a molecular weight of 364.90 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea
PubChem CID53365187
Molecular FormulaC18H21ClN2O2S
Molecular Weight364.90 g/mol
Exact Mass364.10
IUPAC Name1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea
SMILESCOc1cc(NC(=S)Nc2cccc(C(C)C)c2)c(OC)cc1Cl
InChIInChI=1S/C18H21ClN2O2S/c1-11(2)12-6-5-7-13(8-12)20-18(24)21-15-10-16(22-3)14(19)9-17(15)23-4/h5-11H,1-4H3,(H2,20,21,24)
InChIKeyOYLYNTOKSQVBII-UHFFFAOYSA-N
XLogP5.29
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.90
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489076
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 17300163
1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea
CID 2206703
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
CID 3006462
1-(3,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53488693
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-methylphenyl)thiourea
CID 29175690
1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-phenylethyl)thiourea
CID 19676061
1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)thiourea
CID 19677525
1-(2-methylphenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53488678
1-(5-chloro-2,4-dimethoxyphenyl)-3-(4-chlorophenyl)thiourea
CID 19676032
1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
CID 19677523
1-(2-fluorophenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365175

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea (CID 53365187) is 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea is COc1cc(NC(=S)Nc2cccc(C(C)C)c2)c(OC)cc1Cl.
What is the InChIKey of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea?
The InChIKey is OYLYNTOKSQVBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2S/c1-11(2)12-6-5-7-13(8-12)20-18(24)21-15-10-16(22-3)14(19)9-17(15)23-4/h5-11H,1-4H3,(H2,20,21,24).
What are the key properties of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea?
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea has a molecular weight of 364.90 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 53365187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).