1-benzhydryl-3-[2-(3,4-dichlorophenyl)ethyl]thiourea

C22H20Cl2N2S — CID 3783994

IUPAC1-benzhydryl-3-[2-(3,4-dichlorophenyl)ethyl]thiourea
SMILESS=C(NCCc1ccc(Cl)c(Cl)c1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20Cl2N2S/c23-19-12-11-16(15-20(19)24)13-14-25-22(27)26-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,15,21H,13-14H2,(H2,25,26,27)
InChIKeyAHNSURWNBMYUAN-UHFFFAOYSA-N
MW415.39 g/mol
LogP5.79
Rot. Bonds6

About 1-benzhydryl-3-[2-(3,4-dichlorophenyl)ethyl]thiourea

1-benzhydryl-3-[2-(3,4-dichlorophenyl)ethyl]thiourea (PubChem CID 3783994) has the molecular formula C22H20Cl2N2S and a molecular weight of 415.39 g/mol. Its IUPAC name is 1-benzhydryl-3-[2-(3,4-dichlorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-benzhydryl-3-[2-(3,4-dichlorophenyl)ethyl]thiourea
PubChem CID3783994
Molecular FormulaC22H20Cl2N2S
Molecular Weight415.39 g/mol
Exact Mass414.07
IUPAC Name1-benzhydryl-3-[2-(3,4-dichlorophenyl)ethyl]thiourea
SMILESS=C(NCCc1ccc(Cl)c(Cl)c1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20Cl2N2S/c23-19-12-11-16(15-20(19)24)13-14-25-22(27)26-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,15,21H,13-14H2,(H2,25,26,27)
InChIKeyAHNSURWNBMYUAN-UHFFFAOYSA-N
XLogP5.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.39
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzhydryl-3-(3,4-dichlorophenyl)thiourea
CID 4116279
1-[2-(4-chlorophenyl)ethyl]-3-(1-phenylpropyl)thiourea
CID 5000601
1-[2-(3-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)thiourea
CID 19649987
1-benzhydryl-3-[3-[5-[3-(benzhydrylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea;dihydrochloride
CID 127049225
N-[2-(3,4-dichlorophenyl)ethyl]-2-oxopropanamide
CID 110478308
1-benzhydryl-3-[2-(2-methoxy-5-methylphenyl)ethyl]thiourea
CID 91394537
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea
CID 19342559
1-[2-(3,4-dichlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 5224260
1-(2-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 17284156
1-benzhydryl-3-(2-morpholin-4-ylethyl)thiourea
CID 1252297
methyl 4-[2-(3,4-dichlorophenyl)ethylcarbamothioylamino]benzoate
CID 3693227
3-(3,4-dichlorophenyl)-N-methyl-1-phenylpropan-1-amine
CID 63400103

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[2-(3,4-dichlorophenyl)ethyl]thiourea?
The IUPAC name of 1-benzhydryl-3-[2-(3,4-dichlorophenyl)ethyl]thiourea (CID 3783994) is 1-benzhydryl-3-[2-(3,4-dichlorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-benzhydryl-3-[2-(3,4-dichlorophenyl)ethyl]thiourea?
The canonical SMILES for 1-benzhydryl-3-[2-(3,4-dichlorophenyl)ethyl]thiourea is S=C(NCCc1ccc(Cl)c(Cl)c1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-[2-(3,4-dichlorophenyl)ethyl]thiourea?
The InChIKey is AHNSURWNBMYUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2S/c23-19-12-11-16(15-20(19)24)13-14-25-22(27)26-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,15,21H,13-14H2,(H2,25,26,27).
What are the key properties of 1-benzhydryl-3-[2-(3,4-dichlorophenyl)ethyl]thiourea?
1-benzhydryl-3-[2-(3,4-dichlorophenyl)ethyl]thiourea has a molecular weight of 415.39 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[2-(3,4-dichlorophenyl)ethyl]thiourea is sourced from PubChem (CID 3783994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).