N-[(4-iodophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide

C12H11IN4OS — CID 122186617

IUPACN-[(4-iodophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC(=S)Nc2ccc(I)cc2)cn1
InChIInChI=1S/C12H11IN4OS/c1-17-7-8(6-14-17)11(18)16-12(19)15-10-4-2-9(13)3-5-10/h2-7H,1H3,(H2,15,16,18,19)
InChIKeySVGJSHRGBYDWMQ-UHFFFAOYSA-N
MW386.22 g/mol
LogP2.15
Rot. Bonds2

About N-[(4-iodophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide

N-[(4-iodophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide (PubChem CID 122186617) has the molecular formula C12H11IN4OS and a molecular weight of 386.22 g/mol. Its IUPAC name is N-[(4-iodophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-iodophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide
PubChem CID122186617
Molecular FormulaC12H11IN4OS
Molecular Weight386.22 g/mol
Exact Mass385.97
IUPAC NameN-[(4-iodophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC(=S)Nc2ccc(I)cc2)cn1
InChIInChI=1S/C12H11IN4OS/c1-17-7-8(6-14-17)11(18)16-12(19)15-10-4-2-9(13)3-5-10/h2-7H,1H3,(H2,15,16,18,19)
InChIKeySVGJSHRGBYDWMQ-UHFFFAOYSA-N
XLogP2.15
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-iodophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(4-iodophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide (CID 122186617) is N-[(4-iodophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-iodophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(4-iodophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NC(=S)Nc2ccc(I)cc2)cn1.
What is the InChIKey of N-[(4-iodophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is SVGJSHRGBYDWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN4OS/c1-17-7-8(6-14-17)11(18)16-12(19)15-10-4-2-9(13)3-5-10/h2-7H,1H3,(H2,15,16,18,19).
What are the key properties of N-[(4-iodophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide?
N-[(4-iodophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 386.22 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-iodophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 122186617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).