1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea

C21H20ClN3OS — CID 19630754

IUPAC1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)N(Cc1ccccc1)Cc1ccccn1
InChIInChI=1S/C21H20ClN3OS/c1-26-20-11-10-17(22)13-19(20)24-21(27)25(14-16-7-3-2-4-8-16)15-18-9-5-6-12-23-18/h2-13H,14-15H2,1H3,(H,24,27)
InChIKeySSXXEZQSFJFWKT-UHFFFAOYSA-N
MW397.93 g/mol
LogP5.14
Rot. Bonds6

About 1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea

1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 19630754) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is 1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
PubChem CID19630754
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC Name1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)N(Cc1ccccc1)Cc1ccccn1
InChIInChI=1S/C21H20ClN3OS/c1-26-20-11-10-17(22)13-19(20)24-21(27)25(14-16-7-3-2-4-8-16)15-18-9-5-6-12-23-18/h2-13H,14-15H2,1H3,(H,24,27)
InChIKeySSXXEZQSFJFWKT-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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Related Compounds

3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 5003666
1,1-dibenzyl-3-(2-methoxyphenyl)thiourea
CID 3583218
1-(5-chloro-2-methoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea
CID 3421274
3-(4-chloro-2-methoxyphenyl)-1-cyclopropyl-1-(pyridin-2-ylmethyl)thiourea
CID 17382595
3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17369615
3-(5-chloro-2-methoxyphenyl)-1-(2-pyridin-2-ylethyl)-1-(pyridin-3-ylmethyl)urea
CID 166228293
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4617963
ethyl 2-[(2,5-dimethoxyphenyl)carbamothioyl-(pyridin-2-ylmethyl)amino]acetate
CID 3834967
1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea
CID 44665600
1-benzyl-3-[2-(3,4-diethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea
CID 17368862
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea
CID 3432695
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxy-3-methylphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4281244

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea (CID 19630754) is 1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea is COc1ccc(Cl)cc1NC(=S)N(Cc1ccccc1)Cc1ccccn1.
What is the InChIKey of 1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is SSXXEZQSFJFWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c1-26-20-11-10-17(22)13-19(20)24-21(27)25(14-16-7-3-2-4-8-16)15-18-9-5-6-12-23-18/h2-13H,14-15H2,1H3,(H,24,27).
What are the key properties of 1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea?
1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-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-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 19630754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).