4-(1-ethylbenzimidazol-2-yl)-N-methylpiperazine-1-carbothioamide

C15H21N5S — CID 1462205

IUPAC4-(1-ethylbenzimidazol-2-yl)-N-methylpiperazine-1-carbothioamide
SMILESCCn1c(N2CCN(C(=S)NC)CC2)nc2ccccc21
InChIInChI=1S/C15H21N5S/c1-3-20-13-7-5-4-6-12(13)17-14(20)18-8-10-19(11-9-18)15(21)16-2/h4-7H,3,8-11H2,1-2H3,(H,16,21)
InChIKeyBAZKWMOLZNROLR-UHFFFAOYSA-N
MW303.44 g/mol
LogP1.68
Rot. Bonds2

About 4-(1-ethylbenzimidazol-2-yl)-N-methylpiperazine-1-carbothioamide

4-(1-ethylbenzimidazol-2-yl)-N-methylpiperazine-1-carbothioamide (PubChem CID 1462205) has the molecular formula C15H21N5S and a molecular weight of 303.44 g/mol. Its IUPAC name is 4-(1-ethylbenzimidazol-2-yl)-N-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(1-ethylbenzimidazol-2-yl)-N-methylpiperazine-1-carbothioamide
PubChem CID1462205
Molecular FormulaC15H21N5S
Molecular Weight303.44 g/mol
Exact Mass303.15
IUPAC Name4-(1-ethylbenzimidazol-2-yl)-N-methylpiperazine-1-carbothioamide
SMILESCCn1c(N2CCN(C(=S)NC)CC2)nc2ccccc21
InChIInChI=1S/C15H21N5S/c1-3-20-13-7-5-4-6-12(13)17-14(20)18-8-10-19(11-9-18)15(21)16-2/h4-7H,3,8-11H2,1-2H3,(H,16,21)
InChIKeyBAZKWMOLZNROLR-UHFFFAOYSA-N
XLogP1.68
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-ethylbenzimidazol-2-yl)-N-(4-fluorophenyl)piperazine-1-carbothioamide
CID 1462230
N-(3-ethoxypropyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbothioamide
CID 3733941
cyclohexyl-[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]methanone
CID 46375584
[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 3545151
N-(2-chlorophenyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 44754338
3-[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]propan-1-amine
CID 82167740
2-cyclohexyl-1-[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]ethanone
CID 46375593
4-(1-ethylbenzimidazol-2-yl)-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 46375439
N-(2-ethoxyphenyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 46375427
N-(1,3-benzodioxol-5-yl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 46375452
ethyl (3S)-3-[[4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 92879177
1-(1-ethylbenzimidazol-2-yl)-N-(4-hydroxybutyl)piperidine-4-carboxamide
CID 16669306

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylbenzimidazol-2-yl)-N-methylpiperazine-1-carbothioamide?
The IUPAC name of 4-(1-ethylbenzimidazol-2-yl)-N-methylpiperazine-1-carbothioamide (CID 1462205) is 4-(1-ethylbenzimidazol-2-yl)-N-methylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(1-ethylbenzimidazol-2-yl)-N-methylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(1-ethylbenzimidazol-2-yl)-N-methylpiperazine-1-carbothioamide is CCn1c(N2CCN(C(=S)NC)CC2)nc2ccccc21.
What is the InChIKey of 4-(1-ethylbenzimidazol-2-yl)-N-methylpiperazine-1-carbothioamide?
The InChIKey is BAZKWMOLZNROLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5S/c1-3-20-13-7-5-4-6-12(13)17-14(20)18-8-10-19(11-9-18)15(21)16-2/h4-7H,3,8-11H2,1-2H3,(H,16,21).
What are the key properties of 4-(1-ethylbenzimidazol-2-yl)-N-methylpiperazine-1-carbothioamide?
4-(1-ethylbenzimidazol-2-yl)-N-methylpiperazine-1-carbothioamide has a molecular weight of 303.44 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylbenzimidazol-2-yl)-N-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 1462205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).