3-(carbamothioylamino)-5-phenyl-1H-pyrazole-4-carboxamide

C11H11N5OS — CID 13166440

IUPAC3-(carbamothioylamino)-5-phenyl-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(NC(N)=S)n[nH]c1-c1ccccc1
InChIInChI=1S/C11H11N5OS/c12-9(17)7-8(6-4-2-1-3-5-6)15-16-10(7)14-11(13)18/h1-5H,(H2,12,17)(H4,13,14,15,16,18)
InChIKeyZYUCCJRDVCSVPF-UHFFFAOYSA-N
MW261.31 g/mol
LogP0.83
Rot. Bonds3

About 3-(carbamothioylamino)-5-phenyl-1H-pyrazole-4-carboxamide

3-(carbamothioylamino)-5-phenyl-1H-pyrazole-4-carboxamide (PubChem CID 13166440) has the molecular formula C11H11N5OS and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-(carbamothioylamino)-5-phenyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(carbamothioylamino)-5-phenyl-1H-pyrazole-4-carboxamide
PubChem CID13166440
Molecular FormulaC11H11N5OS
Molecular Weight261.31 g/mol
Exact Mass261.07
IUPAC Name3-(carbamothioylamino)-5-phenyl-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(NC(N)=S)n[nH]c1-c1ccccc1
InChIInChI=1S/C11H11N5OS/c12-9(17)7-8(6-4-2-1-3-5-6)15-16-10(7)14-11(13)18/h1-5H,(H2,12,17)(H4,13,14,15,16,18)
InChIKeyZYUCCJRDVCSVPF-UHFFFAOYSA-N
XLogP0.83
TPSA109.82 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 3-(carbamothioylamino)-5-phenyl-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-(carbamothioylamino)-5-phenyl-1H-pyrazole-4-carboxamide (CID 13166440) is 3-(carbamothioylamino)-5-phenyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-(carbamothioylamino)-5-phenyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-(carbamothioylamino)-5-phenyl-1H-pyrazole-4-carboxamide is NC(=O)c1c(NC(N)=S)n[nH]c1-c1ccccc1.
What is the InChIKey of 3-(carbamothioylamino)-5-phenyl-1H-pyrazole-4-carboxamide?
The InChIKey is ZYUCCJRDVCSVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5OS/c12-9(17)7-8(6-4-2-1-3-5-6)15-16-10(7)14-11(13)18/h1-5H,(H2,12,17)(H4,13,14,15,16,18).
What are the key properties of 3-(carbamothioylamino)-5-phenyl-1H-pyrazole-4-carboxamide?
3-(carbamothioylamino)-5-phenyl-1H-pyrazole-4-carboxamide has a molecular weight of 261.31 g/mol, XLogP of 0.83, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamothioylamino)-5-phenyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 13166440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).