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

C21H21N3S — CID 8625167

IUPAC1-(N-benzylanilino)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NN(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C21H21N3S/c1-17-9-8-12-19(15-17)22-21(25)23-24(20-13-6-3-7-14-20)16-18-10-4-2-5-11-18/h2-15H,16H2,1H3,(H2,22,23,25)
InChIKeyDTAWDDTUDYKJDQ-UHFFFAOYSA-N
MW347.49 g/mol
LogP4.90
Rot. Bonds5

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

1-(N-benzylanilino)-3-(3-methylphenyl)thiourea (PubChem CID 8625167) has the molecular formula C21H21N3S and a molecular weight of 347.49 g/mol. Its IUPAC name is 1-(N-benzylanilino)-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(N-benzylanilino)-3-(3-methylphenyl)thiourea
PubChem CID8625167
Molecular FormulaC21H21N3S
Molecular Weight347.49 g/mol
Exact Mass347.15
IUPAC Name1-(N-benzylanilino)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NN(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C21H21N3S/c1-17-9-8-12-19(15-17)22-21(25)23-24(20-13-6-3-7-14-20)16-18-10-4-2-5-11-18/h2-15H,16H2,1H3,(H2,22,23,25)
InChIKeyDTAWDDTUDYKJDQ-UHFFFAOYSA-N
XLogP4.90
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 54.90
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-chloro-4-methylphenyl)thiourea
CID 2471013
1-(N-benzylanilino)-3-(4-nitrophenyl)thiourea
CID 8625173
1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea
CID 7942645
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
1-benzyl-3-(3-methylphenyl)-1-propan-2-ylurea
CID 51295493
1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-methylphenyl)thiourea
CID 8600195
2-[benzyl(2-hydroxyethyl)amino]-N-(3-methylphenyl)acetamide
CID 78822615
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-(3-methylphenyl)-3-prop-2-enylthiourea
CID 3492074
2-[4-[(3-methylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649080
1,3-bis[(3-methylphenyl)carbamothioylamino]urea
CID 2823948
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111

Frequently Asked Questions

What is the IUPAC name of 1-(N-benzylanilino)-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-(N-benzylanilino)-3-(3-methylphenyl)thiourea (CID 8625167) is 1-(N-benzylanilino)-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-(N-benzylanilino)-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-(N-benzylanilino)-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NN(Cc2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1-(N-benzylanilino)-3-(3-methylphenyl)thiourea?
The InChIKey is DTAWDDTUDYKJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3S/c1-17-9-8-12-19(15-17)22-21(25)23-24(20-13-6-3-7-14-20)16-18-10-4-2-5-11-18/h2-15H,16H2,1H3,(H2,22,23,25).
What are the key properties of 1-(N-benzylanilino)-3-(3-methylphenyl)thiourea?
1-(N-benzylanilino)-3-(3-methylphenyl)thiourea has a molecular weight of 347.49 g/mol, XLogP of 4.90, 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-methylphenyl)thiourea is sourced from PubChem (CID 8625167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).