N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide

C17H27N7S — CID 19291545

IUPACN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
SMILESCCn1cc(CNC(=S)N2CCN(Cc3cnn(C)c3)CC2)c(C)n1
InChIInChI=1S/C17H27N7S/c1-4-24-13-16(14(2)20-24)10-18-17(25)23-7-5-22(6-8-23)12-15-9-19-21(3)11-15/h9,11,13H,4-8,10,12H2,1-3H3,(H,18,25)
InChIKeySKEDJJKSRMPKMP-UHFFFAOYSA-N
MW361.52 g/mol
LogP1.14
Rot. Bonds5

About N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide

N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide (PubChem CID 19291545) has the molecular formula C17H27N7S and a molecular weight of 361.52 g/mol. Its IUPAC name is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
PubChem CID19291545
Molecular FormulaC17H27N7S
Molecular Weight361.52 g/mol
Exact Mass361.20
IUPAC NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
SMILESCCn1cc(CNC(=S)N2CCN(Cc3cnn(C)c3)CC2)c(C)n1
InChIInChI=1S/C17H27N7S/c1-4-24-13-16(14(2)20-24)10-18-17(25)23-7-5-22(6-8-23)12-15-9-19-21(3)11-15/h9,11,13H,4-8,10,12H2,1-3H3,(H,18,25)
InChIKeySKEDJJKSRMPKMP-UHFFFAOYSA-N
XLogP1.14
TPSA54.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291744
4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide
CID 19293322
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291556
N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291500
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293329
4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19291506
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-propylthiourea
CID 19324952
N-(3,4-dichlorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293335
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methylphenyl)thiourea
CID 19324930
[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19583677
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19571854
4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291753

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide (CID 19291545) is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide is CCn1cc(CNC(=S)N2CCN(Cc3cnn(C)c3)CC2)c(C)n1.
What is the InChIKey of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The InChIKey is SKEDJJKSRMPKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7S/c1-4-24-13-16(14(2)20-24)10-18-17(25)23-7-5-22(6-8-23)12-15-9-19-21(3)11-15/h9,11,13H,4-8,10,12H2,1-3H3,(H,18,25).
What are the key properties of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide has a molecular weight of 361.52 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19291545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).