N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide

C24H30N6S — CID 19293452

IUPACN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=S)N2CCN(Cc3cccnc3)CC2)c1C
InChIInChI=1S/C24H30N6S/c1-18-7-4-5-9-22(18)17-30-20(3)23(19(2)27-30)26-24(31)29-13-11-28(12-14-29)16-21-8-6-10-25-15-21/h4-10,15H,11-14,16-17H2,1-3H3,(H,26,31)
InChIKeyWAFNLRGFBYHCIN-UHFFFAOYSA-N
MW434.61 g/mol
LogP3.77
Rot. Bonds5

About N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide

N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide (PubChem CID 19293452) has the molecular formula C24H30N6S and a molecular weight of 434.61 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
PubChem CID19293452
Molecular FormulaC24H30N6S
Molecular Weight434.61 g/mol
Exact Mass434.23
IUPAC NameN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
SMILESCc1ccccc1Cn1nc(C)c(NC(=S)N2CCN(Cc3cccnc3)CC2)c1C
InChIInChI=1S/C24H30N6S/c1-18-7-4-5-9-22(18)17-30-20(3)23(19(2)27-30)26-24(31)29-13-11-28(12-14-29)16-21-8-6-10-25-15-21/h4-10,15H,11-14,16-17H2,1-3H3,(H,26,31)
InChIKeyWAFNLRGFBYHCIN-UHFFFAOYSA-N
XLogP3.77
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289742
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289419
N-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293442
4-[(2-bromophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide
CID 19291696
N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293444
N-naphthalen-1-yl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293421
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289412
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
CID 19291495
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19342405
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343521
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 19289459
N-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 23823523

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide (CID 19293452) is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide is Cc1ccccc1Cn1nc(C)c(NC(=S)N2CCN(Cc3cccnc3)CC2)c1C.
What is the InChIKey of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is WAFNLRGFBYHCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6S/c1-18-7-4-5-9-22(18)17-30-20(3)23(19(2)27-30)26-24(31)29-13-11-28(12-14-29)16-21-8-6-10-25-15-21/h4-10,15H,11-14,16-17H2,1-3H3,(H,26,31).
What are the key properties of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 434.61 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19293452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).