1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea

C25H27N5OS — CID 1454804

IUPAC1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccccc1NC(=S)N(CCc1nc2cc(C)c(C)cc2[nH]1)Cc1cccnc1
InChIInChI=1S/C25H27N5OS/c1-17-13-21-22(14-18(17)2)28-24(27-21)10-12-30(16-19-7-6-11-26-15-19)25(32)29-20-8-4-5-9-23(20)31-3/h4-9,11,13-15H,10,12,16H2,1-3H3,(H,27,28)(H,29,32)
InChIKeyXISUDBJEZXADGL-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.03
Rot. Bonds7

About 1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea

1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 1454804) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is 1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID1454804
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC Name1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccccc1NC(=S)N(CCc1nc2cc(C)c(C)cc2[nH]1)Cc1cccnc1
InChIInChI=1S/C25H27N5OS/c1-17-13-21-22(14-18(17)2)28-24(27-21)10-12-30(16-19-7-6-11-26-15-19)25(32)29-20-8-4-5-9-23(20)31-3/h4-9,11,13-15H,10,12,16H2,1-3H3,(H,27,28)(H,29,32)
InChIKeyXISUDBJEZXADGL-UHFFFAOYSA-N
XLogP5.03
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea (CID 1454804) is 1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea is COc1ccccc1NC(=S)N(CCc1nc2cc(C)c(C)cc2[nH]1)Cc1cccnc1.
What is the InChIKey of 1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is XISUDBJEZXADGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-17-13-21-22(14-18(17)2)28-24(27-21)10-12-30(16-19-7-6-11-26-15-19)25(32)29-20-8-4-5-9-23(20)31-3/h4-9,11,13-15H,10,12,16H2,1-3H3,(H,27,28)(H,29,32).
What are the key properties of 1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea?
1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 445.59 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 1454804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).