1-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-benzylthiourea

C20H24N4S — CID 118715526

IUPAC1-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-benzylthiourea
SMILESCC(C)C[C@H](NC(=S)NCc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H24N4S/c1-14(2)12-18(19-22-16-10-6-7-11-17(16)23-19)24-20(25)21-13-15-8-4-3-5-9-15/h3-11,14,18H,12-13H2,1-2H3,(H,22,23)(H2,21,24,25)/t18-/m0/s1
InChIKeyCVZJFJUIWCNDFG-SFHVURJKSA-N
MW352.51 g/mol
LogP4.31
Rot. Bonds6

About 1-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-benzylthiourea

1-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-benzylthiourea (PubChem CID 118715526) has the molecular formula C20H24N4S and a molecular weight of 352.51 g/mol. Its IUPAC name is 1-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-benzylthiourea.

Molecular Properties

Compound Name1-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-benzylthiourea
PubChem CID118715526
Molecular FormulaC20H24N4S
Molecular Weight352.51 g/mol
Exact Mass352.17
IUPAC Name1-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-benzylthiourea
SMILESCC(C)C[C@H](NC(=S)NCc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H24N4S/c1-14(2)12-18(19-22-16-10-6-7-11-17(16)23-19)24-20(25)21-13-15-8-4-3-5-9-15/h3-11,14,18H,12-13H2,1-2H3,(H,22,23)(H2,21,24,25)/t18-/m0/s1
InChIKeyCVZJFJUIWCNDFG-SFHVURJKSA-N
XLogP4.31
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 54.31
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-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-phenylthiourea
CID 118715531
2-(4-aminophenyl)-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]acetamide;dihydrochloride
CID 119836753
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]pyridine-2-carboxamide
CID 41036697
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]pentanamide
CID 119836762
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(methylamino)butanamide
CID 119836758
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4,5-dimethylthiophene-2-carboxamide
CID 112798359
(2S)-N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]oxolane-2-carboxamide
CID 40939596
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(4-methoxyphenyl)propanamide
CID 91638824
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-5-(phenoxymethyl)furan-2-carboxamide
CID 47012134
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-1,5-dimethylpyrrole-2-carboxamide
CID 112802220
4-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-methoxybutanamide;dihydrochloride
CID 120594898
2-(1,3-diphenylpropan-2-yl)-1H-benzimidazole
CID 139651881

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-benzylthiourea?
The IUPAC name of 1-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-benzylthiourea (CID 118715526) is 1-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-benzylthiourea.
What is the SMILES notation for 1-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-benzylthiourea?
The canonical SMILES for 1-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-benzylthiourea is CC(C)C[C@H](NC(=S)NCc1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-benzylthiourea?
The InChIKey is CVZJFJUIWCNDFG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N4S/c1-14(2)12-18(19-22-16-10-6-7-11-17(16)23-19)24-20(25)21-13-15-8-4-3-5-9-15/h3-11,14,18H,12-13H2,1-2H3,(H,22,23)(H2,21,24,25)/t18-/m0/s1.
What are the key properties of 1-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-benzylthiourea?
1-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-benzylthiourea has a molecular weight of 352.51 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-benzylthiourea is sourced from PubChem (CID 118715526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).