1-[3-(4-chlorophenyl)propyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea

C18H21ClN2O2S — CID 10570818

IUPAC1-[3-(4-chlorophenyl)propyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)NCCCc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C18H21ClN2O2S/c1-23-17-11-14(6-9-16(17)22)12-21-18(24)20-10-2-3-13-4-7-15(19)8-5-13/h4-9,11,22H,2-3,10,12H2,1H3,(H2,20,21,24)
InChIKeyBQIOXCZEQOIRQX-UHFFFAOYSA-N
MW364.90 g/mol
LogP3.65
Rot. Bonds7

About 1-[3-(4-chlorophenyl)propyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea

1-[3-(4-chlorophenyl)propyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea (PubChem CID 10570818) has the molecular formula C18H21ClN2O2S and a molecular weight of 364.90 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)propyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)propyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea
PubChem CID10570818
Molecular FormulaC18H21ClN2O2S
Molecular Weight364.90 g/mol
Exact Mass364.10
IUPAC Name1-[3-(4-chlorophenyl)propyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)NCCCc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C18H21ClN2O2S/c1-23-17-11-14(6-9-16(17)22)12-21-18(24)20-10-2-3-13-4-7-15(19)8-5-13/h4-9,11,22H,2-3,10,12H2,1H3,(H2,20,21,24)
InChIKeyBQIOXCZEQOIRQX-UHFFFAOYSA-N
XLogP3.65
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.90
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)propyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[3-(4-chlorophenyl)propyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea (CID 10570818) is 1-[3-(4-chlorophenyl)propyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[3-(4-chlorophenyl)propyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[3-(4-chlorophenyl)propyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea is COc1cc(CNC(=S)NCCCc2ccc(Cl)cc2)ccc1O.
What is the InChIKey of 1-[3-(4-chlorophenyl)propyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea?
The InChIKey is BQIOXCZEQOIRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2S/c1-23-17-11-14(6-9-16(17)22)12-21-18(24)20-10-2-3-13-4-7-15(19)8-5-13/h4-9,11,22H,2-3,10,12H2,1H3,(H2,20,21,24).
What are the key properties of 1-[3-(4-chlorophenyl)propyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea?
1-[3-(4-chlorophenyl)propyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea has a molecular weight of 364.90 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)propyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 10570818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).