2-(4-chloro-3-methylpyrazol-1-yl)-N-[(2,5-dimethylpyrazol-3-yl)methylcarbamothioyl]propanamide

C14H19ClN6OS — CID 19587929

IUPAC2-(4-chloro-3-methylpyrazol-1-yl)-N-[(2,5-dimethylpyrazol-3-yl)methylcarbamothioyl]propanamide
SMILESCc1cc(CNC(=S)NC(=O)C(C)n2cc(Cl)c(C)n2)n(C)n1
InChIInChI=1S/C14H19ClN6OS/c1-8-5-11(20(4)18-8)6-16-14(23)17-13(22)10(3)21-7-12(15)9(2)19-21/h5,7,10H,6H2,1-4H3,(H2,16,17,22,23)
InChIKeyRFYCLXUFIGKGBP-UHFFFAOYSA-N
MW354.87 g/mol
LogP1.64
Rot. Bonds4

About 2-(4-chloro-3-methylpyrazol-1-yl)-N-[(2,5-dimethylpyrazol-3-yl)methylcarbamothioyl]propanamide

2-(4-chloro-3-methylpyrazol-1-yl)-N-[(2,5-dimethylpyrazol-3-yl)methylcarbamothioyl]propanamide (PubChem CID 19587929) has the molecular formula C14H19ClN6OS and a molecular weight of 354.87 g/mol. Its IUPAC name is 2-(4-chloro-3-methylpyrazol-1-yl)-N-[(2,5-dimethylpyrazol-3-yl)methylcarbamothioyl]propanamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylpyrazol-1-yl)-N-[(2,5-dimethylpyrazol-3-yl)methylcarbamothioyl]propanamide
PubChem CID19587929
Molecular FormulaC14H19ClN6OS
Molecular Weight354.87 g/mol
Exact Mass354.10
IUPAC Name2-(4-chloro-3-methylpyrazol-1-yl)-N-[(2,5-dimethylpyrazol-3-yl)methylcarbamothioyl]propanamide
SMILESCc1cc(CNC(=S)NC(=O)C(C)n2cc(Cl)c(C)n2)n(C)n1
InChIInChI=1S/C14H19ClN6OS/c1-8-5-11(20(4)18-8)6-16-14(23)17-13(22)10(3)21-7-12(15)9(2)19-21/h5,7,10H,6H2,1-4H3,(H2,16,17,22,23)
InChIKeyRFYCLXUFIGKGBP-UHFFFAOYSA-N
XLogP1.64
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.87
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[(2,5-dimethylpyrazol-3-yl)methylcarbamothioyl]propanamide?
The IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[(2,5-dimethylpyrazol-3-yl)methylcarbamothioyl]propanamide (CID 19587929) is 2-(4-chloro-3-methylpyrazol-1-yl)-N-[(2,5-dimethylpyrazol-3-yl)methylcarbamothioyl]propanamide.
What is the SMILES notation for 2-(4-chloro-3-methylpyrazol-1-yl)-N-[(2,5-dimethylpyrazol-3-yl)methylcarbamothioyl]propanamide?
The canonical SMILES for 2-(4-chloro-3-methylpyrazol-1-yl)-N-[(2,5-dimethylpyrazol-3-yl)methylcarbamothioyl]propanamide is Cc1cc(CNC(=S)NC(=O)C(C)n2cc(Cl)c(C)n2)n(C)n1.
What is the InChIKey of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[(2,5-dimethylpyrazol-3-yl)methylcarbamothioyl]propanamide?
The InChIKey is RFYCLXUFIGKGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN6OS/c1-8-5-11(20(4)18-8)6-16-14(23)17-13(22)10(3)21-7-12(15)9(2)19-21/h5,7,10H,6H2,1-4H3,(H2,16,17,22,23).
What are the key properties of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[(2,5-dimethylpyrazol-3-yl)methylcarbamothioyl]propanamide?
2-(4-chloro-3-methylpyrazol-1-yl)-N-[(2,5-dimethylpyrazol-3-yl)methylcarbamothioyl]propanamide has a molecular weight of 354.87 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylpyrazol-1-yl)-N-[(2,5-dimethylpyrazol-3-yl)methylcarbamothioyl]propanamide is sourced from PubChem (CID 19587929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).