N',4-dimethylpiperazine-1-carbohydrazide;ethane;N-(4-methoxy-1H-benzimidazol-2-yl)methanethioamide

C18H31N7O2S — CID 170607425

IUPACN',4-dimethylpiperazine-1-carbohydrazide;ethane;N-(4-methoxy-1H-benzimidazol-2-yl)methanethioamide
SMILESCC.CNNC(=O)N1CCN(C)CC1.COc1cccc2[nH]c(NC=S)nc12
InChIInChI=1S/C9H9N3OS.C7H16N4O.C2H6/c1-13-7-4-2-3-6-8(7)12-9(11-6)10-5-14;1-8-9-7(12)11-5-3-10(2)4-6-11;1-2/h2-5H,1H3,(H2,10,11,12,14);8H,3-6H2,1-2H3,(H,9,12);1-2H3
InChIKeyVADQUVYHGLXGHU-UHFFFAOYSA-N
MW409.56 g/mol
LogP2.04
Rot. Bonds4

About N',4-dimethylpiperazine-1-carbohydrazide;ethane;N-(4-methoxy-1H-benzimidazol-2-yl)methanethioamide

N',4-dimethylpiperazine-1-carbohydrazide;ethane;N-(4-methoxy-1H-benzimidazol-2-yl)methanethioamide (PubChem CID 170607425) has the molecular formula C18H31N7O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is N',4-dimethylpiperazine-1-carbohydrazide;ethane;N-(4-methoxy-1H-benzimidazol-2-yl)methanethioamide.

Molecular Properties

Compound NameN',4-dimethylpiperazine-1-carbohydrazide;ethane;N-(4-methoxy-1H-benzimidazol-2-yl)methanethioamide
PubChem CID170607425
Molecular FormulaC18H31N7O2S
Molecular Weight409.56 g/mol
Exact Mass409.23
IUPAC NameN',4-dimethylpiperazine-1-carbohydrazide;ethane;N-(4-methoxy-1H-benzimidazol-2-yl)methanethioamide
SMILESCC.CNNC(=O)N1CCN(C)CC1.COc1cccc2[nH]c(NC=S)nc12
InChIInChI=1S/C9H9N3OS.C7H16N4O.C2H6/c1-13-7-4-2-3-6-8(7)12-9(11-6)10-5-14;1-8-9-7(12)11-5-3-10(2)4-6-11;1-2/h2-5H,1H3,(H2,10,11,12,14);8H,3-6H2,1-2H3,(H,9,12);1-2H3
InChIKeyVADQUVYHGLXGHU-UHFFFAOYSA-N
XLogP2.04
TPSA97.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',4-dimethylpiperazine-1-carbohydrazide;ethane;N-(4-methoxy-1H-benzimidazol-2-yl)methanethioamide?
The IUPAC name of N',4-dimethylpiperazine-1-carbohydrazide;ethane;N-(4-methoxy-1H-benzimidazol-2-yl)methanethioamide (CID 170607425) is N',4-dimethylpiperazine-1-carbohydrazide;ethane;N-(4-methoxy-1H-benzimidazol-2-yl)methanethioamide.
What is the SMILES notation for N',4-dimethylpiperazine-1-carbohydrazide;ethane;N-(4-methoxy-1H-benzimidazol-2-yl)methanethioamide?
The canonical SMILES for N',4-dimethylpiperazine-1-carbohydrazide;ethane;N-(4-methoxy-1H-benzimidazol-2-yl)methanethioamide is CC.CNNC(=O)N1CCN(C)CC1.COc1cccc2[nH]c(NC=S)nc12.
What is the InChIKey of N',4-dimethylpiperazine-1-carbohydrazide;ethane;N-(4-methoxy-1H-benzimidazol-2-yl)methanethioamide?
The InChIKey is VADQUVYHGLXGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS.C7H16N4O.C2H6/c1-13-7-4-2-3-6-8(7)12-9(11-6)10-5-14;1-8-9-7(12)11-5-3-10(2)4-6-11;1-2/h2-5H,1H3,(H2,10,11,12,14);8H,3-6H2,1-2H3,(H,9,12);1-2H3.
What are the key properties of N',4-dimethylpiperazine-1-carbohydrazide;ethane;N-(4-methoxy-1H-benzimidazol-2-yl)methanethioamide?
N',4-dimethylpiperazine-1-carbohydrazide;ethane;N-(4-methoxy-1H-benzimidazol-2-yl)methanethioamide has a molecular weight of 409.56 g/mol, XLogP of 2.04, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',4-dimethylpiperazine-1-carbohydrazide;ethane;N-(4-methoxy-1H-benzimidazol-2-yl)methanethioamide is sourced from PubChem (CID 170607425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).