1-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-phenylthiourea

C22H20N4S — CID 118715531

IUPAC1-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H20N4S/c27-22(23-17-11-5-2-6-12-17)26-20(15-16-9-3-1-4-10-16)21-24-18-13-7-8-14-19(18)25-21/h1-14,20H,15H2,(H,24,25)(H2,23,26,27)/t20-/m1/s1
InChIKeyWNXNJWKZYPSLCX-HXUWFJFHSA-N
MW372.50 g/mol
LogP4.83
Rot. Bonds5

About 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-phenylthiourea

1-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-phenylthiourea (PubChem CID 118715531) has the molecular formula C22H20N4S and a molecular weight of 372.50 g/mol. Its IUPAC name is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-phenylthiourea
PubChem CID118715531
Molecular FormulaC22H20N4S
Molecular Weight372.50 g/mol
Exact Mass372.14
IUPAC Name1-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H20N4S/c27-22(23-17-11-5-2-6-12-17)26-20(15-16-9-3-1-4-10-16)21-24-18-13-7-8-14-19(18)25-21/h1-14,20H,15H2,(H,24,25)(H2,23,26,27)/t20-/m1/s1
InChIKeyWNXNJWKZYPSLCX-HXUWFJFHSA-N
XLogP4.83
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(4-nitrophenyl)urea
CID 51969628
1-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-fluoro-4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]-3-phenylthiourea
CID 58746822
1-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-benzylthiourea
CID 118715526
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-bromophenyl)acetamide
CID 4877413
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(N-ethylanilino)acetamide
CID 55940334
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-methylsulfanylpropanamide
CID 40633884
1-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(1-ethylpyrazol-4-yl)urea
CID 55769917
N-[2-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 40633986
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 3653845
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-thiophen-2-ylpropanamide
CID 9116698
2-(1,3-diphenylpropan-2-yl)-1H-benzimidazole
CID 139651881
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-6-methylpyridine-3-carboxamide
CID 46563495

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-phenylthiourea?
The IUPAC name of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-phenylthiourea (CID 118715531) is 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-phenylthiourea?
The canonical SMILES for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-phenylthiourea is S=C(Nc1ccccc1)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-phenylthiourea?
The InChIKey is WNXNJWKZYPSLCX-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H20N4S/c27-22(23-17-11-5-2-6-12-17)26-20(15-16-9-3-1-4-10-16)21-24-18-13-7-8-14-19(18)25-21/h1-14,20H,15H2,(H,24,25)(H2,23,26,27)/t20-/m1/s1.
What are the key properties of 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-phenylthiourea?
1-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-phenylthiourea has a molecular weight of 372.50 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-phenylthiourea is sourced from PubChem (CID 118715531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).