N,N-diethyl-4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxamide

C18H27N5OS — CID 46443562

IUPACN,N-diethyl-4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(Cn2c(=S)n(C)c3ccccc32)CC1
InChIInChI=1S/C18H27N5OS/c1-4-21(5-2)17(24)22-12-10-20(11-13-22)14-23-16-9-7-6-8-15(16)19(3)18(23)25/h6-9H,4-5,10-14H2,1-3H3
InChIKeyJMBYOIZKOWPIHB-UHFFFAOYSA-N
MW361.52 g/mol
LogP2.75
Rot. Bonds4

About N,N-diethyl-4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxamide

N,N-diethyl-4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxamide (PubChem CID 46443562) has the molecular formula C18H27N5OS and a molecular weight of 361.52 g/mol. Its IUPAC name is N,N-diethyl-4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxamide
PubChem CID46443562
Molecular FormulaC18H27N5OS
Molecular Weight361.52 g/mol
Exact Mass361.19
IUPAC NameN,N-diethyl-4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(Cn2c(=S)n(C)c3ccccc32)CC1
InChIInChI=1S/C18H27N5OS/c1-4-21(5-2)17(24)22-12-10-20(11-13-22)14-23-16-9-7-6-8-15(16)19(3)18(23)25/h6-9H,4-5,10-14H2,1-3H3
InChIKeyJMBYOIZKOWPIHB-UHFFFAOYSA-N
XLogP2.75
TPSA36.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N,N-diethyl-4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxamide (CID 46443562) is N,N-diethyl-4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N,N-diethyl-4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N,N-diethyl-4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxamide is CCN(CC)C(=O)N1CCN(Cn2c(=S)n(C)c3ccccc32)CC1.
What is the InChIKey of N,N-diethyl-4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxamide?
The InChIKey is JMBYOIZKOWPIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5OS/c1-4-21(5-2)17(24)22-12-10-20(11-13-22)14-23-16-9-7-6-8-15(16)19(3)18(23)25/h6-9H,4-5,10-14H2,1-3H3.
What are the key properties of N,N-diethyl-4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxamide?
N,N-diethyl-4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxamide has a molecular weight of 361.52 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 46443562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).