N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide

C18H29N7S — CID 19291556

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
SMILESCc1cc(C)n(CCCNC(=S)N2CCN(Cc3cnn(C)c3)CC2)n1
InChIInChI=1S/C18H29N7S/c1-15-11-16(2)25(21-15)6-4-5-19-18(26)24-9-7-23(8-10-24)14-17-12-20-22(3)13-17/h11-13H,4-10,14H2,1-3H3,(H,19,26)
InChIKeyYVLMIBYDPQRHQT-UHFFFAOYSA-N
MW375.55 g/mol
LogP1.32
Rot. Bonds6

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide (PubChem CID 19291556) has the molecular formula C18H29N7S and a molecular weight of 375.55 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
PubChem CID19291556
Molecular FormulaC18H29N7S
Molecular Weight375.55 g/mol
Exact Mass375.22
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
SMILESCc1cc(C)n(CCCNC(=S)N2CCN(Cc3cnn(C)c3)CC2)n1
InChIInChI=1S/C18H29N7S/c1-15-11-16(2)25(21-15)6-4-5-19-18(26)24-9-7-23(8-10-24)14-17-12-20-22(3)13-17/h11-13H,4-10,14H2,1-3H3,(H,19,26)
InChIKeyYVLMIBYDPQRHQT-UHFFFAOYSA-N
XLogP1.32
TPSA54.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.55
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chlorophenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide
CID 19574540
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291545
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111280394
N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291500
4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19291506
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19334293
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-1-carboxamide
CID 115575262
(E)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19293644
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 8559428
1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111278935
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 8871885
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111837575

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide (CID 19291556) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide is Cc1cc(C)n(CCCNC(=S)N2CCN(Cc3cnn(C)c3)CC2)n1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The InChIKey is YVLMIBYDPQRHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7S/c1-15-11-16(2)25(21-15)6-4-5-19-18(26)24-9-7-23(8-10-24)14-17-12-20-22(3)13-17/h11-13H,4-10,14H2,1-3H3,(H,19,26).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide has a molecular weight of 375.55 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19291556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).