1,1-dibenzyl-3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]thiourea

C25H23ClN4S — CID 17133012

IUPAC1,1-dibenzyl-3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]thiourea
SMILESS=C(Nc1cn(Cc2ccc(Cl)cc2)cn1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H23ClN4S/c26-23-13-11-22(12-14-23)15-29-18-24(27-19-29)28-25(31)30(16-20-7-3-1-4-8-20)17-21-9-5-2-6-10-21/h1-14,18-19H,15-17H2,(H,28,31)
InChIKeyLMNALLBXMZNBMO-UHFFFAOYSA-N
MW447.01 g/mol
LogP5.98
Rot. Bonds7

About 1,1-dibenzyl-3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]thiourea

1,1-dibenzyl-3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]thiourea (PubChem CID 17133012) has the molecular formula C25H23ClN4S and a molecular weight of 447.01 g/mol. Its IUPAC name is 1,1-dibenzyl-3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]thiourea.

Molecular Properties

Compound Name1,1-dibenzyl-3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]thiourea
PubChem CID17133012
Molecular FormulaC25H23ClN4S
Molecular Weight447.01 g/mol
Exact Mass446.13
IUPAC Name1,1-dibenzyl-3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]thiourea
SMILESS=C(Nc1cn(Cc2ccc(Cl)cc2)cn1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H23ClN4S/c26-23-13-11-22(12-14-23)15-29-18-24(27-19-29)28-25(31)30(16-20-7-3-1-4-8-20)17-21-9-5-2-6-10-21/h1-14,18-19H,15-17H2,(H,28,31)
InChIKeyLMNALLBXMZNBMO-UHFFFAOYSA-N
XLogP5.98
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.01
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Clotrimazole
CID 2812
1-(4-chlorobenzyl)-1H-imidazole
CID 2779191
N-[[4-[(4-chlorophenyl)-imidazol-1-yl-phenylmethyl]phenyl]methyl]-N-ethylethanamine
CID 24745174
1-[(4-Chlorophenyl)-phenyl-methyl]imidazole
CID 21564113
[(3-Imidazolylpropyl)amino][benzylamino]methane-1-thione
CID 5153417
Thioamide deriv. 75
CID 6539212
Thioamide deriv. 76
CID 6539213
1-benzyl-2-[(4-chlorobenzyl)thio]-1H-imidazole
CID 788065
1H-Imidazole,1-[(4-chlorophenyl)phenyl[4-(1-pyrrolidinylmethyl)phenyl]methyl]-
CID 16108917
1-[Bis(4-chlorophenyl)methyl]-1H-imidazole
CID 20133543
1-[[4-[(3-Chlorophenyl)-imidazol-1-ylmethyl]phenyl]methyl]piperazine
CID 24805843
1-[[4-[(4-Chlorophenyl)-imidazol-1-yl-phenylmethyl]phenyl]methyl]piperazine
CID 44457445

Frequently Asked Questions

What is the IUPAC name of 1,1-dibenzyl-3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]thiourea?
The IUPAC name of 1,1-dibenzyl-3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]thiourea (CID 17133012) is 1,1-dibenzyl-3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]thiourea.
What is the SMILES notation for 1,1-dibenzyl-3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]thiourea?
The canonical SMILES for 1,1-dibenzyl-3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]thiourea is S=C(Nc1cn(Cc2ccc(Cl)cc2)cn1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1,1-dibenzyl-3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]thiourea?
The InChIKey is LMNALLBXMZNBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4S/c26-23-13-11-22(12-14-23)15-29-18-24(27-19-29)28-25(31)30(16-20-7-3-1-4-8-20)17-21-9-5-2-6-10-21/h1-14,18-19H,15-17H2,(H,28,31).
What are the key properties of 1,1-dibenzyl-3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]thiourea?
1,1-dibenzyl-3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]thiourea has a molecular weight of 447.01 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibenzyl-3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]thiourea is sourced from PubChem (CID 17133012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).