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

C21H20ClN3OS — CID 4283307

IUPAC1-[(2-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccccc1NC(=S)N(Cc1cccnc1)Cc1ccccc1Cl
InChIInChI=1S/C21H20ClN3OS/c1-26-20-11-5-4-10-19(20)24-21(27)25(14-16-7-6-12-23-13-16)15-17-8-2-3-9-18(17)22/h2-13H,14-15H2,1H3,(H,24,27)
InChIKeyBUUGMQREYPNNDA-UHFFFAOYSA-N
MW397.93 g/mol
LogP5.14
Rot. Bonds6

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

1-[(2-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 4283307) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID4283307
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC Name1-[(2-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccccc1NC(=S)N(Cc1cccnc1)Cc1ccccc1Cl
InChIInChI=1S/C21H20ClN3OS/c1-26-20-11-5-4-10-19(20)24-21(27)25(14-16-7-6-12-23-13-16)15-17-8-2-3-9-18(17)22/h2-13H,14-15H2,1H3,(H,24,27)
InChIKeyBUUGMQREYPNNDA-UHFFFAOYSA-N
XLogP5.14
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.93
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea (CID 4283307) is 1-[(2-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea is COc1ccccc1NC(=S)N(Cc1cccnc1)Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is BUUGMQREYPNNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c1-26-20-11-5-4-10-19(20)24-21(27)25(14-16-7-6-12-23-13-16)15-17-8-2-3-9-18(17)22/h2-13H,14-15H2,1H3,(H,24,27).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
1-[(2-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 397.93 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 4283307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).