N-(3-ethoxypropyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbothioamide

C19H29N5OS — CID 3733941

IUPACN-(3-ethoxypropyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbothioamide
SMILESCCOCCCNC(=S)N1CCN(c2nc3ccccc3n2CC)CC1
InChIInChI=1S/C19H29N5OS/c1-3-24-17-9-6-5-8-16(17)21-18(24)22-11-13-23(14-12-22)19(26)20-10-7-15-25-4-2/h5-6,8-9H,3-4,7,10-15H2,1-2H3,(H,20,26)
InChIKeyRUDQSWMTRLGPLR-UHFFFAOYSA-N
MW375.54 g/mol
LogP2.48
Rot. Bonds7

About N-(3-ethoxypropyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbothioamide

N-(3-ethoxypropyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbothioamide (PubChem CID 3733941) has the molecular formula C19H29N5OS and a molecular weight of 375.54 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbothioamide
PubChem CID3733941
Molecular FormulaC19H29N5OS
Molecular Weight375.54 g/mol
Exact Mass375.21
IUPAC NameN-(3-ethoxypropyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbothioamide
SMILESCCOCCCNC(=S)N1CCN(c2nc3ccccc3n2CC)CC1
InChIInChI=1S/C19H29N5OS/c1-3-24-17-9-6-5-8-16(17)21-18(24)22-11-13-23(14-12-22)19(26)20-10-7-15-25-4-2/h5-6,8-9H,3-4,7,10-15H2,1-2H3,(H,20,26)
InChIKeyRUDQSWMTRLGPLR-UHFFFAOYSA-N
XLogP2.48
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-ethylbenzimidazol-2-yl)-N-methylpiperazine-1-carbothioamide
CID 1462205
4-(1-ethylbenzimidazol-2-yl)-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 46375439
4-(1-ethylbenzimidazol-2-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide
CID 1462230
cyclohexyl-[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]methanone
CID 46375584
1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 20883058
N-(2-ethoxyphenyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 46375427
1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
CID 3219
[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 3545151
2-cyclohexyl-1-[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]ethanone
CID 46375593
1-(1-ethylbenzimidazol-2-yl)-N-(4-hydroxybutyl)piperidine-4-carboxamide
CID 16669306
N-(3-ethoxypropyl)-3-(2-oxo-3-piperidin-1-ylquinoxalin-1-yl)propanamide
CID 91951424
N-(2-chlorophenyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 44754338

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbothioamide?
The IUPAC name of N-(3-ethoxypropyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbothioamide (CID 3733941) is N-(3-ethoxypropyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-ethoxypropyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3-ethoxypropyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbothioamide is CCOCCCNC(=S)N1CCN(c2nc3ccccc3n2CC)CC1.
What is the InChIKey of N-(3-ethoxypropyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbothioamide?
The InChIKey is RUDQSWMTRLGPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5OS/c1-3-24-17-9-6-5-8-16(17)21-18(24)22-11-13-23(14-12-22)19(26)20-10-7-15-25-4-2/h5-6,8-9H,3-4,7,10-15H2,1-2H3,(H,20,26).
What are the key properties of N-(3-ethoxypropyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbothioamide?
N-(3-ethoxypropyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbothioamide has a molecular weight of 375.54 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 3733941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).