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

C25H27ClN2OS — CID 4173822

IUPAC3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
SMILESCOc1ccc(CN(Cc2ccc(C(C)C)cc2)C(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H27ClN2OS/c1-18(2)21-8-4-19(5-9-21)16-28(17-20-6-14-24(29-3)15-7-20)25(30)27-23-12-10-22(26)11-13-23/h4-15,18H,16-17H2,1-3H3,(H,27,30)
InChIKeySZAVUJIONYKMAP-UHFFFAOYSA-N
MW439.02 g/mol
LogP6.87
Rot. Bonds7

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

3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea (PubChem CID 4173822) has the molecular formula C25H27ClN2OS and a molecular weight of 439.02 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
PubChem CID4173822
Molecular FormulaC25H27ClN2OS
Molecular Weight439.02 g/mol
Exact Mass438.15
IUPAC Name3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
SMILESCOc1ccc(CN(Cc2ccc(C(C)C)cc2)C(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H27ClN2OS/c1-18(2)21-8-4-19(5-9-21)16-28(17-20-6-14-24(29-3)15-7-20)25(30)27-23-12-10-22(26)11-13-23/h4-15,18H,16-17H2,1-3H3,(H,27,30)
InChIKeySZAVUJIONYKMAP-UHFFFAOYSA-N
XLogP6.87
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.02
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 4161356
1-[(2,4-dichlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4104242
3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 4282784
1-[[4-(diethylamino)phenyl]methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4169463
1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4687198
1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40560236
3-(4-chlorophenyl)-1-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 9283855
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 5201041
3-(4-ethoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]thiourea
CID 4983571
1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 972265
N-[bis[(4-methoxyphenyl)methyl]carbamothioyl]-4-chlorobenzamide
CID 87073657
3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-propylthiourea
CID 9217139

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea?
The IUPAC name of 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea (CID 4173822) is 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea is COc1ccc(CN(Cc2ccc(C(C)C)cc2)C(=S)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea?
The InChIKey is SZAVUJIONYKMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2OS/c1-18(2)21-8-4-19(5-9-21)16-28(17-20-6-14-24(29-3)15-7-20)25(30)27-23-12-10-22(26)11-13-23/h4-15,18H,16-17H2,1-3H3,(H,27,30).
What are the key properties of 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea?
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea has a molecular weight of 439.02 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea is sourced from PubChem (CID 4173822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).