N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclopropane-1-carbothioamide

C17H21N3OS — CID 6539211

IUPACN-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclopropane-1-carbothioamide
SMILESCOc1ccc(C2(C(=S)NCCCn3ccnc3)CC2)cc1
InChIInChI=1S/C17H21N3OS/c1-21-15-5-3-14(4-6-15)17(7-8-17)16(22)19-9-2-11-20-12-10-18-13-20/h3-6,10,12-13H,2,7-9,11H2,1H3,(H,19,22)
InChIKeyAQEGNLMSOGQXBC-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.93
Rot. Bonds7

About N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclopropane-1-carbothioamide

N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclopropane-1-carbothioamide (PubChem CID 6539211) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclopropane-1-carbothioamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclopropane-1-carbothioamide
PubChem CID6539211
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC NameN-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclopropane-1-carbothioamide
SMILESCOc1ccc(C2(C(=S)NCCCn3ccnc3)CC2)cc1
InChIInChI=1S/C17H21N3OS/c1-21-15-5-3-14(4-6-15)17(7-8-17)16(22)19-9-2-11-20-12-10-18-13-20/h3-6,10,12-13H,2,7-9,11H2,1H3,(H,19,22)
InChIKeyAQEGNLMSOGQXBC-UHFFFAOYSA-N
XLogP2.93
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclopropane-1-carbothioamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclopropane-1-carbothioamide (CID 6539211) is N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclopropane-1-carbothioamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclopropane-1-carbothioamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclopropane-1-carbothioamide is COc1ccc(C2(C(=S)NCCCn3ccnc3)CC2)cc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclopropane-1-carbothioamide?
The InChIKey is AQEGNLMSOGQXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-21-15-5-3-14(4-6-15)17(7-8-17)16(22)19-9-2-11-20-12-10-18-13-20/h3-6,10,12-13H,2,7-9,11H2,1H3,(H,19,22).
What are the key properties of N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclopropane-1-carbothioamide?
N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclopropane-1-carbothioamide has a molecular weight of 315.44 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-1-(4-methoxyphenyl)cyclopropane-1-carbothioamide is sourced from PubChem (CID 6539211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).