1-(2,4-dichlorophenyl)-3-[(1R)-2-imidazol-1-yl-1-phenylethyl]thiourea

C18H16Cl2N4S — CID 6977391

IUPAC1-(2,4-dichlorophenyl)-3-[(1R)-2-imidazol-1-yl-1-phenylethyl]thiourea
SMILESS=C(Nc1ccc(Cl)cc1Cl)N[C@@H](Cn1ccnc1)c1ccccc1
InChIInChI=1S/C18H16Cl2N4S/c19-14-6-7-16(15(20)10-14)22-18(25)23-17(11-24-9-8-21-12-24)13-4-2-1-3-5-13/h1-10,12,17H,11H2,(H2,22,23,25)/t17-/m0/s1
InChIKeyPMNXZDRVMSZBGE-KRWDZBQOSA-N
MW391.33 g/mol
LogP4.92
Rot. Bonds5

About 1-(2,4-dichlorophenyl)-3-[(1R)-2-imidazol-1-yl-1-phenylethyl]thiourea

1-(2,4-dichlorophenyl)-3-[(1R)-2-imidazol-1-yl-1-phenylethyl]thiourea (PubChem CID 6977391) has the molecular formula C18H16Cl2N4S and a molecular weight of 391.33 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[(1R)-2-imidazol-1-yl-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[(1R)-2-imidazol-1-yl-1-phenylethyl]thiourea
PubChem CID6977391
Molecular FormulaC18H16Cl2N4S
Molecular Weight391.33 g/mol
Exact Mass390.05
IUPAC Name1-(2,4-dichlorophenyl)-3-[(1R)-2-imidazol-1-yl-1-phenylethyl]thiourea
SMILESS=C(Nc1ccc(Cl)cc1Cl)N[C@@H](Cn1ccnc1)c1ccccc1
InChIInChI=1S/C18H16Cl2N4S/c19-14-6-7-16(15(20)10-14)22-18(25)23-17(11-24-9-8-21-12-24)13-4-2-1-3-5-13/h1-10,12,17H,11H2,(H2,22,23,25)/t17-/m0/s1
InChIKeyPMNXZDRVMSZBGE-KRWDZBQOSA-N
XLogP4.92
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
CID 853401
O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] carbamothioate
CID 140542063
1-(4-bromo-2-chlorophenyl)-3-(1-phenylpropyl)thiourea
CID 19675328
2-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethoxy]isoindole-1,3-dione
CID 10949425
1-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454898
N-(2,4-dichlorophenyl)-4-(imidazol-1-ylmethyl)benzamide
CID 38104555
O-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl] 2-(2,4-dichlorophenyl)ethanethioate
CID 54353590
N-[(1S)-2-imidazol-1-yl-1-phenylethyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
CID 99946597
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
1-(2,5-dichlorophenyl)-2-imidazol-1-ylethanol
CID 12760611
N-(2-imidazol-1-yl-1-phenylethyl)-4-pyridin-4-ylbenzamide
CID 68512339
ethane;N-(2-imidazol-1-yl-1-phenylethyl)-4-phenylbenzamide
CID 161441611

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[(1R)-2-imidazol-1-yl-1-phenylethyl]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[(1R)-2-imidazol-1-yl-1-phenylethyl]thiourea (CID 6977391) is 1-(2,4-dichlorophenyl)-3-[(1R)-2-imidazol-1-yl-1-phenylethyl]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[(1R)-2-imidazol-1-yl-1-phenylethyl]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[(1R)-2-imidazol-1-yl-1-phenylethyl]thiourea is S=C(Nc1ccc(Cl)cc1Cl)N[C@@H](Cn1ccnc1)c1ccccc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[(1R)-2-imidazol-1-yl-1-phenylethyl]thiourea?
The InChIKey is PMNXZDRVMSZBGE-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16Cl2N4S/c19-14-6-7-16(15(20)10-14)22-18(25)23-17(11-24-9-8-21-12-24)13-4-2-1-3-5-13/h1-10,12,17H,11H2,(H2,22,23,25)/t17-/m0/s1.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[(1R)-2-imidazol-1-yl-1-phenylethyl]thiourea?
1-(2,4-dichlorophenyl)-3-[(1R)-2-imidazol-1-yl-1-phenylethyl]thiourea has a molecular weight of 391.33 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[(1R)-2-imidazol-1-yl-1-phenylethyl]thiourea is sourced from PubChem (CID 6977391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).