1-(N-benzylanilino)-3-(3-chloro-4-methylphenyl)thiourea

C21H20ClN3S — CID 2471013

IUPAC1-(N-benzylanilino)-3-(3-chloro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NN(Cc2ccccc2)c2ccccc2)cc1Cl
InChIInChI=1S/C21H20ClN3S/c1-16-12-13-18(14-20(16)22)23-21(26)24-25(19-10-6-3-7-11-19)15-17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H2,23,24,26)
InChIKeyMSDLXHHHDRLVNL-UHFFFAOYSA-N
MW381.93 g/mol
LogP5.56
Rot. Bonds5

About 1-(N-benzylanilino)-3-(3-chloro-4-methylphenyl)thiourea

1-(N-benzylanilino)-3-(3-chloro-4-methylphenyl)thiourea (PubChem CID 2471013) has the molecular formula C21H20ClN3S and a molecular weight of 381.93 g/mol. Its IUPAC name is 1-(N-benzylanilino)-3-(3-chloro-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(N-benzylanilino)-3-(3-chloro-4-methylphenyl)thiourea
PubChem CID2471013
Molecular FormulaC21H20ClN3S
Molecular Weight381.93 g/mol
Exact Mass381.11
IUPAC Name1-(N-benzylanilino)-3-(3-chloro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NN(Cc2ccccc2)c2ccccc2)cc1Cl
InChIInChI=1S/C21H20ClN3S/c1-16-12-13-18(14-20(16)22)23-21(26)24-25(19-10-6-3-7-11-19)15-17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H2,23,24,26)
InChIKeyMSDLXHHHDRLVNL-UHFFFAOYSA-N
XLogP5.56
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.93
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(N-benzylanilino)-3-(3-methylphenyl)thiourea
CID 8625167
1-(2-benzylphenyl)-3-(3-chloro-4-methylphenyl)thiourea
CID 2111214
3-[benzyl(methyl)amino]-N-(3-chloro-4-methylphenyl)propanamide
CID 109020626
1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
CID 95772231
1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424
1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 5017952
1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 19649646
1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232815
1-[(2-bromophenyl)methyl]-3-(3-chloro-4-methylphenyl)-1-methylthiourea
CID 8768680
3-(3-chloro-4-methylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787206
1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea
CID 17263472
N-benzyl-3-chloro-4-methylaniline
CID 18778604

Frequently Asked Questions

What is the IUPAC name of 1-(N-benzylanilino)-3-(3-chloro-4-methylphenyl)thiourea?
The IUPAC name of 1-(N-benzylanilino)-3-(3-chloro-4-methylphenyl)thiourea (CID 2471013) is 1-(N-benzylanilino)-3-(3-chloro-4-methylphenyl)thiourea.
What is the SMILES notation for 1-(N-benzylanilino)-3-(3-chloro-4-methylphenyl)thiourea?
The canonical SMILES for 1-(N-benzylanilino)-3-(3-chloro-4-methylphenyl)thiourea is Cc1ccc(NC(=S)NN(Cc2ccccc2)c2ccccc2)cc1Cl.
What is the InChIKey of 1-(N-benzylanilino)-3-(3-chloro-4-methylphenyl)thiourea?
The InChIKey is MSDLXHHHDRLVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3S/c1-16-12-13-18(14-20(16)22)23-21(26)24-25(19-10-6-3-7-11-19)15-17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H2,23,24,26).
What are the key properties of 1-(N-benzylanilino)-3-(3-chloro-4-methylphenyl)thiourea?
1-(N-benzylanilino)-3-(3-chloro-4-methylphenyl)thiourea has a molecular weight of 381.93 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-benzylanilino)-3-(3-chloro-4-methylphenyl)thiourea is sourced from PubChem (CID 2471013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).