4-iodo-1-methyl-N-(morpholin-4-ylcarbamothioyl)pyrazole-5-carboxamide

C10H14IN5O2S — CID 1105446

IUPAC4-iodo-1-methyl-N-(morpholin-4-ylcarbamothioyl)pyrazole-5-carboxamide
SMILESCn1ncc(I)c1C(=O)NC(=S)NN1CCOCC1
InChIInChI=1S/C10H14IN5O2S/c1-15-8(7(11)6-12-15)9(17)13-10(19)14-16-2-4-18-5-3-16/h6H,2-5H2,1H3,(H2,13,14,17,19)
InChIKeyPLQWGTHHIQCQDC-UHFFFAOYSA-N
MW395.23 g/mol
LogP-0.12
Rot. Bonds2

About 4-iodo-1-methyl-N-(morpholin-4-ylcarbamothioyl)pyrazole-5-carboxamide

4-iodo-1-methyl-N-(morpholin-4-ylcarbamothioyl)pyrazole-5-carboxamide (PubChem CID 1105446) has the molecular formula C10H14IN5O2S and a molecular weight of 395.23 g/mol. Its IUPAC name is 4-iodo-1-methyl-N-(morpholin-4-ylcarbamothioyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-iodo-1-methyl-N-(morpholin-4-ylcarbamothioyl)pyrazole-5-carboxamide
PubChem CID1105446
Molecular FormulaC10H14IN5O2S
Molecular Weight395.23 g/mol
Exact Mass394.99
IUPAC Name4-iodo-1-methyl-N-(morpholin-4-ylcarbamothioyl)pyrazole-5-carboxamide
SMILESCn1ncc(I)c1C(=O)NC(=S)NN1CCOCC1
InChIInChI=1S/C10H14IN5O2S/c1-15-8(7(11)6-12-15)9(17)13-10(19)14-16-2-4-18-5-3-16/h6H,2-5H2,1H3,(H2,13,14,17,19)
InChIKeyPLQWGTHHIQCQDC-UHFFFAOYSA-N
XLogP-0.12
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-morpholinylamino)carbonothioyl]-1H-pyrazole-3-carboxamide
CID 869157
4-iodo-1-methyl-N-(morpholin-4-yl)-1H-pyrazole-3-carboxamide
CID 4767531
4-chloro-1-methyl-N-(morpholine-4-carbothioyl)pyrazole-3-carboxamide
CID 789768
4-iodo-1-methyl-N-[(4-methylpiperazin-1-yl)carbonothioyl]-1H-pyrazole-3-carboxamide
CID 1224901
4-iodo-1-methyl-N-(morpholin-4-yl)-1H-pyrazole-5-carboxamide
CID 4767546
4-iodo-1-methyl-N-(4-methylpiperazin-4-ium-1-carbothioyl)pyrazole-3-carboxamide
CID 7241455
4-iodo-1-methyl-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide
CID 19476088
4-iodo-1-methyl-N-(2-morpholin-4-ylethyl)pyrazole-5-carboxamide
CID 19476257
4-iodo-1-methyl-N-(4-methylpiperazine-1-carbothioyl)pyrazole-5-carboxamide
CID 19617289
4-chloro-1-methyl-N-(morpholin-4-ylcarbamothioyl)-1H-pyrazole-5-carboxamide
CID 19617447
2-methyl-N-(morpholine-4-carbothioyl)pyrazole-3-carboxamide
CID 23799825
2-methyl-N-(morpholin-4-ylcarbamothioyl)pyrazole-3-carboxamide
CID 23968682

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-methyl-N-(morpholin-4-ylcarbamothioyl)pyrazole-5-carboxamide?
The IUPAC name of 4-iodo-1-methyl-N-(morpholin-4-ylcarbamothioyl)pyrazole-5-carboxamide (CID 1105446) is 4-iodo-1-methyl-N-(morpholin-4-ylcarbamothioyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-iodo-1-methyl-N-(morpholin-4-ylcarbamothioyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-iodo-1-methyl-N-(morpholin-4-ylcarbamothioyl)pyrazole-5-carboxamide is Cn1ncc(I)c1C(=O)NC(=S)NN1CCOCC1.
What is the InChIKey of 4-iodo-1-methyl-N-(morpholin-4-ylcarbamothioyl)pyrazole-5-carboxamide?
The InChIKey is PLQWGTHHIQCQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN5O2S/c1-15-8(7(11)6-12-15)9(17)13-10(19)14-16-2-4-18-5-3-16/h6H,2-5H2,1H3,(H2,13,14,17,19).
What are the key properties of 4-iodo-1-methyl-N-(morpholin-4-ylcarbamothioyl)pyrazole-5-carboxamide?
4-iodo-1-methyl-N-(morpholin-4-ylcarbamothioyl)pyrazole-5-carboxamide has a molecular weight of 395.23 g/mol, XLogP of -0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-methyl-N-(morpholin-4-ylcarbamothioyl)pyrazole-5-carboxamide is sourced from PubChem (CID 1105446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).