N-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-3-yl]methanethioamide

C9H11N5S — CID 162293424

IUPACN-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-3-yl]methanethioamide
SMILESCn1cc(Cn2ccc(NC=S)n2)cn1
InChIInChI=1S/C9H11N5S/c1-13-5-8(4-11-13)6-14-3-2-9(12-14)10-7-15/h2-5,7H,6H2,1H3,(H,10,12,15)
InChIKeyDZJDDQHSATYLFR-UHFFFAOYSA-N
MW221.29 g/mol
LogP1.03
Rot. Bonds4

About N-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-3-yl]methanethioamide

N-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-3-yl]methanethioamide (PubChem CID 162293424) has the molecular formula C9H11N5S and a molecular weight of 221.29 g/mol. Its IUPAC name is N-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-3-yl]methanethioamide.

Molecular Properties

Compound NameN-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-3-yl]methanethioamide
PubChem CID162293424
Molecular FormulaC9H11N5S
Molecular Weight221.29 g/mol
Exact Mass221.07
IUPAC NameN-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-3-yl]methanethioamide
SMILESCn1cc(Cn2ccc(NC=S)n2)cn1
InChIInChI=1S/C9H11N5S/c1-13-5-8(4-11-13)6-14-3-2-9(12-14)10-7-15/h2-5,7H,6H2,1H3,(H,10,12,15)
InChIKeyDZJDDQHSATYLFR-UHFFFAOYSA-N
XLogP1.03
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-3-yl]methanethioamide?
The IUPAC name of N-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-3-yl]methanethioamide (CID 162293424) is N-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-3-yl]methanethioamide.
What is the SMILES notation for N-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-3-yl]methanethioamide?
The canonical SMILES for N-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-3-yl]methanethioamide is Cn1cc(Cn2ccc(NC=S)n2)cn1.
What is the InChIKey of N-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-3-yl]methanethioamide?
The InChIKey is DZJDDQHSATYLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5S/c1-13-5-8(4-11-13)6-14-3-2-9(12-14)10-7-15/h2-5,7H,6H2,1H3,(H,10,12,15).
What are the key properties of N-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-3-yl]methanethioamide?
N-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-3-yl]methanethioamide has a molecular weight of 221.29 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1-methylpyrazol-4-yl)methyl]pyrazol-3-yl]methanethioamide is sourced from PubChem (CID 162293424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).