1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea

C20H19ClN2O2S — CID 4143601

IUPAC1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccco2)c1
InChIInChI=1S/C20H19ClN2O2S/c1-24-18-5-2-4-17(12-18)22-20(26)23(14-19-6-3-11-25-19)13-15-7-9-16(21)10-8-15/h2-12H,13-14H2,1H3,(H,22,26)
InChIKeyIBAFDTXHBMFPGS-UHFFFAOYSA-N
MW386.90 g/mol
LogP5.34
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea

1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea (PubChem CID 4143601) has the molecular formula C20H19ClN2O2S and a molecular weight of 386.90 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
PubChem CID4143601
Molecular FormulaC20H19ClN2O2S
Molecular Weight386.90 g/mol
Exact Mass386.09
IUPAC Name1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccco2)c1
InChIInChI=1S/C20H19ClN2O2S/c1-24-18-5-2-4-17(12-18)22-20(26)23(14-19-6-3-11-25-19)13-15-7-9-16(21)10-8-15/h2-12H,13-14H2,1H3,(H,22,26)
InChIKeyIBAFDTXHBMFPGS-UHFFFAOYSA-N
XLogP5.34
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.90
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(diethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 4182676
1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 5161475
1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea
CID 4164305
1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-methylthiourea
CID 17369190
3-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 1280841
1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea
CID 4284600
1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 4061729
3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 4161356
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 3483225
1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea
CID 3656615
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373
1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164397

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea (CID 4143601) is 1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccco2)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea?
The InChIKey is IBAFDTXHBMFPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S/c1-24-18-5-2-4-17(12-18)22-20(26)23(14-19-6-3-11-25-19)13-15-7-9-16(21)10-8-15/h2-12H,13-14H2,1H3,(H,22,26).
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea?
1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea has a molecular weight of 386.90 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 4143601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).