3-(2-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea

C23H25ClN2O4S — CID 17369593

IUPAC3-(2-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CN(Cc2ccco2)C(=S)Nc2ccc(C)cc2Cl)cc(OC)c1OC
InChIInChI=1S/C23H25ClN2O4S/c1-15-7-8-19(18(24)10-15)25-23(31)26(14-17-6-5-9-30-17)13-16-11-20(27-2)22(29-4)21(12-16)28-3/h5-12H,13-14H2,1-4H3,(H,25,31)
InChIKeyPCGROROENKUHOK-UHFFFAOYSA-N
MW460.98 g/mol
LogP5.67
Rot. Bonds8

About 3-(2-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea

3-(2-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea (PubChem CID 17369593) has the molecular formula C23H25ClN2O4S and a molecular weight of 460.98 g/mol. Its IUPAC name is 3-(2-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(2-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
PubChem CID17369593
Molecular FormulaC23H25ClN2O4S
Molecular Weight460.98 g/mol
Exact Mass460.12
IUPAC Name3-(2-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CN(Cc2ccco2)C(=S)Nc2ccc(C)cc2Cl)cc(OC)c1OC
InChIInChI=1S/C23H25ClN2O4S/c1-15-7-8-19(18(24)10-15)25-23(31)26(14-17-6-5-9-30-17)13-16-11-20(27-2)22(29-4)21(12-16)28-3/h5-12H,13-14H2,1-4H3,(H,25,31)
InChIKeyPCGROROENKUHOK-UHFFFAOYSA-N
XLogP5.67
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)-1-[(3-methylphenyl)methyl]thiourea
CID 5216398
1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 5099180
1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methylphenyl)thiourea
CID 17376956
3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea
CID 3442996
3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]thiourea
CID 5170461
1-benzyl-3-(2-chloro-5-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]thiourea
CID 17369597
3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea
CID 3617789
1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 5161475
3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(2-hydroxyphenyl)methyl]thiourea
CID 8679459
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
CID 4232688
1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 4143601
3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 1280841

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 3-(2-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea (CID 17369593) is 3-(2-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 3-(2-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 3-(2-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea is COc1cc(CN(Cc2ccco2)C(=S)Nc2ccc(C)cc2Cl)cc(OC)c1OC.
What is the InChIKey of 3-(2-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The InChIKey is PCGROROENKUHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4S/c1-15-7-8-19(18(24)10-15)25-23(31)26(14-17-6-5-9-30-17)13-16-11-20(27-2)22(29-4)21(12-16)28-3/h5-12H,13-14H2,1-4H3,(H,25,31).
What are the key properties of 3-(2-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
3-(2-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea has a molecular weight of 460.98 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 17369593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).