1-[[2-(benzylamino)-3-pyridinyl]methyl]-3-(2,3-dichlorophenyl)thiourea

C20H18Cl2N4S — CID 87505496

IUPAC1-[[2-(benzylamino)-3-pyridinyl]methyl]-3-(2,3-dichlorophenyl)thiourea
SMILESS=C(NCc1cccnc1NCc1ccccc1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C20H18Cl2N4S/c21-16-9-4-10-17(18(16)22)26-20(27)25-13-15-8-5-11-23-19(15)24-12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,23,24)(H2,25,26,27)
InChIKeyDUQYDZYJMZGLHL-UHFFFAOYSA-N
MW417.37 g/mol
LogP5.49
Rot. Bonds6

About 1-[[2-(benzylamino)-3-pyridinyl]methyl]-3-(2,3-dichlorophenyl)thiourea

1-[[2-(benzylamino)-3-pyridinyl]methyl]-3-(2,3-dichlorophenyl)thiourea (PubChem CID 87505496) has the molecular formula C20H18Cl2N4S and a molecular weight of 417.37 g/mol. Its IUPAC name is 1-[[2-(benzylamino)-3-pyridinyl]methyl]-3-(2,3-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(benzylamino)-3-pyridinyl]methyl]-3-(2,3-dichlorophenyl)thiourea
PubChem CID87505496
Molecular FormulaC20H18Cl2N4S
Molecular Weight417.37 g/mol
Exact Mass416.06
IUPAC Name1-[[2-(benzylamino)-3-pyridinyl]methyl]-3-(2,3-dichlorophenyl)thiourea
SMILESS=C(NCc1cccnc1NCc1ccccc1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C20H18Cl2N4S/c21-16-9-4-10-17(18(16)22)26-20(27)25-13-15-8-5-11-23-19(15)24-12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,23,24)(H2,25,26,27)
InChIKeyDUQYDZYJMZGLHL-UHFFFAOYSA-N
XLogP5.49
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.37
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dichlorophenyl)-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]thiourea
CID 86082273
1-(2,3-dichlorophenyl)-3-[[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methyl]thiourea
CID 87506288
1-(2,3-dichlorophenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649544
1-benzyl-3-quinolin-8-ylthiourea
CID 8655123
1-[(2-chlorophenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea
CID 100607030
1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
CID 43076066
2-(benzylamino)-N-(2,3-dichlorophenyl)pyrimidine-5-carboxamide
CID 109255517
1-[(2-chlorophenyl)methyl]-3-naphthalen-1-ylthiourea
CID 19650053
1-(2,3-dichlorophenyl)-3-[(5-fluoro-2-pyrrolidin-1-yl-3-pyridinyl)methyl]thiourea
CID 87505264
N-[[4-(aminomethyl)phenyl]methyl]-3-chloropyridin-2-amine
CID 54936217
[4-[[(3-chloro-2-pyridinyl)amino]methyl]phenyl]methanol
CID 107232377
1-benzyl-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
CID 43076083

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(benzylamino)-3-pyridinyl]methyl]-3-(2,3-dichlorophenyl)thiourea?
The IUPAC name of 1-[[2-(benzylamino)-3-pyridinyl]methyl]-3-(2,3-dichlorophenyl)thiourea (CID 87505496) is 1-[[2-(benzylamino)-3-pyridinyl]methyl]-3-(2,3-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[[2-(benzylamino)-3-pyridinyl]methyl]-3-(2,3-dichlorophenyl)thiourea?
The canonical SMILES for 1-[[2-(benzylamino)-3-pyridinyl]methyl]-3-(2,3-dichlorophenyl)thiourea is S=C(NCc1cccnc1NCc1ccccc1)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 1-[[2-(benzylamino)-3-pyridinyl]methyl]-3-(2,3-dichlorophenyl)thiourea?
The InChIKey is DUQYDZYJMZGLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4S/c21-16-9-4-10-17(18(16)22)26-20(27)25-13-15-8-5-11-23-19(15)24-12-14-6-2-1-3-7-14/h1-11H,12-13H2,(H,23,24)(H2,25,26,27).
What are the key properties of 1-[[2-(benzylamino)-3-pyridinyl]methyl]-3-(2,3-dichlorophenyl)thiourea?
1-[[2-(benzylamino)-3-pyridinyl]methyl]-3-(2,3-dichlorophenyl)thiourea has a molecular weight of 417.37 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(benzylamino)-3-pyridinyl]methyl]-3-(2,3-dichlorophenyl)thiourea is sourced from PubChem (CID 87505496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).