1-(3H-benzimidazol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea

C20H24N4S — CID 11624515

IUPAC1-(3H-benzimidazol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)NCc2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C20H24N4S/c1-20(2,3)16-7-4-14(5-8-16)11-21-19(25)22-12-15-6-9-17-18(10-15)24-13-23-17/h4-10,13H,11-12H2,1-3H3,(H,23,24)(H2,21,22,25)
InChIKeyJREJFPOGBOCKQM-UHFFFAOYSA-N
MW352.51 g/mol
LogP4.02
Rot. Bonds4

About 1-(3H-benzimidazol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea

1-(3H-benzimidazol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea (PubChem CID 11624515) has the molecular formula C20H24N4S and a molecular weight of 352.51 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea
PubChem CID11624515
Molecular FormulaC20H24N4S
Molecular Weight352.51 g/mol
Exact Mass352.17
IUPAC Name1-(3H-benzimidazol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)NCc2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C20H24N4S/c1-20(2,3)16-7-4-14(5-8-16)11-21-19(25)22-12-15-6-9-17-18(10-15)24-13-23-17/h4-10,13H,11-12H2,1-3H3,(H,23,24)(H2,21,22,25)
InChIKeyJREJFPOGBOCKQM-UHFFFAOYSA-N
XLogP4.02
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea?
The IUPAC name of 1-(3H-benzimidazol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea (CID 11624515) is 1-(3H-benzimidazol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea.
What is the SMILES notation for 1-(3H-benzimidazol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea?
The canonical SMILES for 1-(3H-benzimidazol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea is CC(C)(C)c1ccc(CNC(=S)NCc2ccc3nc[nH]c3c2)cc1.
What is the InChIKey of 1-(3H-benzimidazol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea?
The InChIKey is JREJFPOGBOCKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4S/c1-20(2,3)16-7-4-14(5-8-16)11-21-19(25)22-12-15-6-9-17-18(10-15)24-13-23-17/h4-10,13H,11-12H2,1-3H3,(H,23,24)(H2,21,22,25).
What are the key properties of 1-(3H-benzimidazol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea?
1-(3H-benzimidazol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea has a molecular weight of 352.51 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-ylmethyl)-3-[(4-tert-butylphenyl)methyl]thiourea is sourced from PubChem (CID 11624515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).