1-(4-methoxyphenyl)-3-[(E)-1-(6-propylsulfanyl-1H-benzimidazol-2-yl)ethylideneamino]thiourea

C20H23N5OS2 — CID 163265280

IUPAC1-(4-methoxyphenyl)-3-[(E)-1-(6-propylsulfanyl-1H-benzimidazol-2-yl)ethylideneamino]thiourea
SMILESCCCSc1ccc2nc(/C(C)=N/NC(=S)Nc3ccc(OC)cc3)[nH]c2c1
InChIInChI=1S/C20H23N5OS2/c1-4-11-28-16-9-10-17-18(12-16)23-19(22-17)13(2)24-25-20(27)21-14-5-7-15(26-3)8-6-14/h5-10,12H,4,11H2,1-3H3,(H,22,23)(H2,21,25,27)/b24-13+
InChIKeyALJGIFIRHDAOOE-ZMOGYAJESA-N
MW413.57 g/mol
LogP4.78
Rot. Bonds7

About 1-(4-methoxyphenyl)-3-[(E)-1-(6-propylsulfanyl-1H-benzimidazol-2-yl)ethylideneamino]thiourea

1-(4-methoxyphenyl)-3-[(E)-1-(6-propylsulfanyl-1H-benzimidazol-2-yl)ethylideneamino]thiourea (PubChem CID 163265280) has the molecular formula C20H23N5OS2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[(E)-1-(6-propylsulfanyl-1H-benzimidazol-2-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[(E)-1-(6-propylsulfanyl-1H-benzimidazol-2-yl)ethylideneamino]thiourea
PubChem CID163265280
Molecular FormulaC20H23N5OS2
Molecular Weight413.57 g/mol
Exact Mass413.13
IUPAC Name1-(4-methoxyphenyl)-3-[(E)-1-(6-propylsulfanyl-1H-benzimidazol-2-yl)ethylideneamino]thiourea
SMILESCCCSc1ccc2nc(/C(C)=N/NC(=S)Nc3ccc(OC)cc3)[nH]c2c1
InChIInChI=1S/C20H23N5OS2/c1-4-11-28-16-9-10-17-18(12-16)23-19(22-17)13(2)24-25-20(27)21-14-5-7-15(26-3)8-6-14/h5-10,12H,4,11H2,1-3H3,(H,22,23)(H2,21,25,27)/b24-13+
InChIKeyALJGIFIRHDAOOE-ZMOGYAJESA-N
XLogP4.78
TPSA74.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[(E)-1-(6-propylsulfanyl-1H-benzimidazol-2-yl)ethylideneamino]thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[(E)-1-(6-propylsulfanyl-1H-benzimidazol-2-yl)ethylideneamino]thiourea (CID 163265280) is 1-(4-methoxyphenyl)-3-[(E)-1-(6-propylsulfanyl-1H-benzimidazol-2-yl)ethylideneamino]thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[(E)-1-(6-propylsulfanyl-1H-benzimidazol-2-yl)ethylideneamino]thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[(E)-1-(6-propylsulfanyl-1H-benzimidazol-2-yl)ethylideneamino]thiourea is CCCSc1ccc2nc(/C(C)=N/NC(=S)Nc3ccc(OC)cc3)[nH]c2c1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[(E)-1-(6-propylsulfanyl-1H-benzimidazol-2-yl)ethylideneamino]thiourea?
The InChIKey is ALJGIFIRHDAOOE-ZMOGYAJESA-N. The full InChI is InChI=1S/C20H23N5OS2/c1-4-11-28-16-9-10-17-18(12-16)23-19(22-17)13(2)24-25-20(27)21-14-5-7-15(26-3)8-6-14/h5-10,12H,4,11H2,1-3H3,(H,22,23)(H2,21,25,27)/b24-13+.
What are the key properties of 1-(4-methoxyphenyl)-3-[(E)-1-(6-propylsulfanyl-1H-benzimidazol-2-yl)ethylideneamino]thiourea?
1-(4-methoxyphenyl)-3-[(E)-1-(6-propylsulfanyl-1H-benzimidazol-2-yl)ethylideneamino]thiourea has a molecular weight of 413.57 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[(E)-1-(6-propylsulfanyl-1H-benzimidazol-2-yl)ethylideneamino]thiourea is sourced from PubChem (CID 163265280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).