4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide

C11H16IN5OS — CID 1224901

IUPAC4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide
SMILESCN1CCN(C(=S)NC(=O)c2nn(C)cc2I)CC1
InChIInChI=1S/C11H16IN5OS/c1-15-3-5-17(6-4-15)11(19)13-10(18)9-8(12)7-16(2)14-9/h7H,3-6H2,1-2H3,(H,13,18,19)
InChIKeyONRLWNZFDBWTPE-UHFFFAOYSA-N
MW393.25 g/mol
LogP0.29
Rot. Bonds1

About 4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide

4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide (PubChem CID 1224901) has the molecular formula C11H16IN5OS and a molecular weight of 393.25 g/mol. Its IUPAC name is 4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide
PubChem CID1224901
Molecular FormulaC11H16IN5OS
Molecular Weight393.25 g/mol
Exact Mass393.01
IUPAC Name4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide
SMILESCN1CCN(C(=S)NC(=O)c2nn(C)cc2I)CC1
InChIInChI=1S/C11H16IN5OS/c1-15-3-5-17(6-4-15)11(19)13-10(18)9-8(12)7-16(2)14-9/h7H,3-6H2,1-2H3,(H,13,18,19)
InChIKeyONRLWNZFDBWTPE-UHFFFAOYSA-N
XLogP0.29
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-3-carboxamide
CID 936618
ethyl 4-({[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}carbothioyl)-1-piperazinecarboxylate
CID 778916
Ethyl 4-{[(4-bromo-1-methylpyrazol-3-yl)carbonylamino]thioxomethyl}piperazinec arboxylate
CID 1114512
4-iodo-1-methyl-N-(thiomorpholine-4-carbothioyl)pyrazole-3-carboxamide
CID 1224899
Ethyl 4-[(4-bromo-2-methylpyrazole-3-carbonyl)carbamothioyl]piperazine-1-carboxylate
CID 4535566
4-iodo-1-methyl-N-(morpholin-4-ylcarbamothioyl)-1H-pyrazole-5-carboxamide
CID 1105446
ethyl 4-{[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]carbamothioyl}piperazine-1-carboxylate
CID 1114511
1-methyl-N-[(4-methyl-1-piperazinyl)carbonothioyl]-1H-pyrazole-3-carboxamide
CID 2864393
4-chloro-1-methyl-N-(thiomorpholin-4-ylcarbonothioyl)-1H-pyrazole-3-carboxamide
CID 716962
4-chloro-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide
CID 1224900
2,6-Diethyl-5-thioxo-5,6-dihydro-2H-pyrazolo[4,3-d]pyrimidin-7(4H)-one
CID 4863144
ethyl 4-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]carbamothioyl}piperazine-1-carboxylate
CID 19576433

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide?
The IUPAC name of 4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide (CID 1224901) is 4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide is CN1CCN(C(=S)NC(=O)c2nn(C)cc2I)CC1.
What is the InChIKey of 4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide?
The InChIKey is ONRLWNZFDBWTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN5OS/c1-15-3-5-17(6-4-15)11(19)13-10(18)9-8(12)7-16(2)14-9/h7H,3-6H2,1-2H3,(H,13,18,19).
What are the key properties of 4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide?
4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide has a molecular weight of 393.25 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-3-carboxamide is sourced from PubChem (CID 1224901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).