N-(2-tert-butyl-6-chloro-1H-benzimidazol-5-yl)-4-methylpiperazine-1-carbothioamide

C17H24ClN5S — CID 56634619

IUPACN-(2-tert-butyl-6-chloro-1H-benzimidazol-5-yl)-4-methylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2cc3nc(C(C)(C)C)[nH]c3cc2Cl)CC1
InChIInChI=1S/C17H24ClN5S/c1-17(2,3)15-19-13-9-11(18)12(10-14(13)20-15)21-16(24)23-7-5-22(4)6-8-23/h9-10H,5-8H2,1-4H3,(H,19,20)(H,21,24)
InChIKeyNJOGHSCCFZVWMC-UHFFFAOYSA-N
MW365.93 g/mol
LogP3.46
Rot. Bonds1

About N-(2-tert-butyl-6-chloro-1H-benzimidazol-5-yl)-4-methylpiperazine-1-carbothioamide

N-(2-tert-butyl-6-chloro-1H-benzimidazol-5-yl)-4-methylpiperazine-1-carbothioamide (PubChem CID 56634619) has the molecular formula C17H24ClN5S and a molecular weight of 365.93 g/mol. Its IUPAC name is N-(2-tert-butyl-6-chloro-1H-benzimidazol-5-yl)-4-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-tert-butyl-6-chloro-1H-benzimidazol-5-yl)-4-methylpiperazine-1-carbothioamide
PubChem CID56634619
Molecular FormulaC17H24ClN5S
Molecular Weight365.93 g/mol
Exact Mass365.14
IUPAC NameN-(2-tert-butyl-6-chloro-1H-benzimidazol-5-yl)-4-methylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2cc3nc(C(C)(C)C)[nH]c3cc2Cl)CC1
InChIInChI=1S/C17H24ClN5S/c1-17(2,3)15-19-13-9-11(18)12(10-14(13)20-15)21-16(24)23-7-5-22(4)6-8-23/h9-10H,5-8H2,1-4H3,(H,19,20)(H,21,24)
InChIKeyNJOGHSCCFZVWMC-UHFFFAOYSA-N
XLogP3.46
TPSA47.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.93
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-tert-butyl-6-chloro-1H-benzimidazol-5-yl)-4-methylpiperazine-1-carbothioamide?
The IUPAC name of N-(2-tert-butyl-6-chloro-1H-benzimidazol-5-yl)-4-methylpiperazine-1-carbothioamide (CID 56634619) is N-(2-tert-butyl-6-chloro-1H-benzimidazol-5-yl)-4-methylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2-tert-butyl-6-chloro-1H-benzimidazol-5-yl)-4-methylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2-tert-butyl-6-chloro-1H-benzimidazol-5-yl)-4-methylpiperazine-1-carbothioamide is CN1CCN(C(=S)Nc2cc3nc(C(C)(C)C)[nH]c3cc2Cl)CC1.
What is the InChIKey of N-(2-tert-butyl-6-chloro-1H-benzimidazol-5-yl)-4-methylpiperazine-1-carbothioamide?
The InChIKey is NJOGHSCCFZVWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5S/c1-17(2,3)15-19-13-9-11(18)12(10-14(13)20-15)21-16(24)23-7-5-22(4)6-8-23/h9-10H,5-8H2,1-4H3,(H,19,20)(H,21,24).
What are the key properties of N-(2-tert-butyl-6-chloro-1H-benzimidazol-5-yl)-4-methylpiperazine-1-carbothioamide?
N-(2-tert-butyl-6-chloro-1H-benzimidazol-5-yl)-4-methylpiperazine-1-carbothioamide has a molecular weight of 365.93 g/mol, XLogP of 3.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-6-chloro-1H-benzimidazol-5-yl)-4-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 56634619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).