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

C18H29N7S — CID 19291744

IUPAC4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
SMILESCCn1cc(CNC(=S)N2CCN(Cc3cn(C)nc3C)CC2)c(C)n1
InChIInChI=1S/C18H29N7S/c1-5-25-13-16(14(2)21-25)10-19-18(26)24-8-6-23(7-9-24)12-17-11-22(4)20-15(17)3/h11,13H,5-10,12H2,1-4H3,(H,19,26)
InChIKeyMGXMSNBTEOYALQ-UHFFFAOYSA-N
MW375.55 g/mol
LogP1.45
Rot. Bonds5

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

4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide (PubChem CID 19291744) has the molecular formula C18H29N7S and a molecular weight of 375.55 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
PubChem CID19291744
Molecular FormulaC18H29N7S
Molecular Weight375.55 g/mol
Exact Mass375.22
IUPAC Name4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
SMILESCCn1cc(CNC(=S)N2CCN(Cc3cn(C)nc3C)CC2)c(C)n1
InChIInChI=1S/C18H29N7S/c1-5-25-13-16(14(2)21-25)10-19-18(26)24-8-6-23(7-9-24)12-17-11-22(4)20-15(17)3/h11,13H,5-10,12H2,1-4H3,(H,19,26)
InChIKeyMGXMSNBTEOYALQ-UHFFFAOYSA-N
XLogP1.45
TPSA54.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.55
LogP ≤ 51.45
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

N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291545
N-butan-2-yl-4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291721
4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide
CID 19293322
N-(3,4-dichlorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293335
N-(3-chloro-4-fluorophenyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293308
4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291753
4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291763
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-propylthiourea
CID 19324952
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293329
4-(azetidin-1-ylmethyl)-1,3-dimethylpyrazole
CID 130652971
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293332
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19571854

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide (CID 19291744) is 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide is CCn1cc(CNC(=S)N2CCN(Cc3cn(C)nc3C)CC2)c(C)n1.
What is the InChIKey of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The InChIKey is MGXMSNBTEOYALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7S/c1-5-25-13-16(14(2)21-25)10-19-18(26)24-8-6-23(7-9-24)12-17-11-22(4)20-15(17)3/h11,13H,5-10,12H2,1-4H3,(H,19,26).
What are the key properties of 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide has a molecular weight of 375.55 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19291744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).