1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea

C17H18N4OS — CID 13196132

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H18N4OS/c1-22-13-8-6-12(7-9-13)19-17(23)18-11-10-16-20-14-4-2-3-5-15(14)21-16/h2-9H,10-11H2,1H3,(H,20,21)(H2,18,19,23)
InChIKeyDRAGUPPWGNZXAP-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.10
Rot. Bonds5

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 13196132) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea
PubChem CID13196132
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H18N4OS/c1-22-13-8-6-12(7-9-13)19-17(23)18-11-10-16-20-14-4-2-3-5-15(14)21-16/h2-9H,10-11H2,1H3,(H,20,21)(H2,18,19,23)
InChIKeyDRAGUPPWGNZXAP-UHFFFAOYSA-N
XLogP3.10
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea
CID 3069269
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-methoxyphenoxy)acetamide
CID 19167078
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea
CID 3869629
1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 20972638
1-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3-(4-ethoxyphenyl)urea
CID 50825327
N-[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-2-(3-methoxyphenyl)acetamide
CID 46290554
ethyl 2-[2-(1H-benzimidazol-2-yl)ethylamino]-2-oxoacetate
CID 110461546
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[(4-methoxyphenyl)methylamino]-1,3-thiazole-4-carboxamide
CID 71829135
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 47880329
N-[3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 4908959
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
N-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-carboxamide
CID 584328

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea (CID 13196132) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NCCc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is DRAGUPPWGNZXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-22-13-8-6-12(7-9-13)19-17(23)18-11-10-16-20-14-4-2-3-5-15(14)21-16/h2-9H,10-11H2,1H3,(H,20,21)(H2,18,19,23).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea?
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 326.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 13196132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).