1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbothioamide

C10H13N5S — CID 103015046

IUPAC1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbothioamide
SMILESCn1cc(CCn2ccnc2C(N)=S)cn1
InChIInChI=1S/C10H13N5S/c1-14-7-8(6-13-14)2-4-15-5-3-12-10(15)9(11)16/h3,5-7H,2,4H2,1H3,(H2,11,16)
InChIKeyHBHMNXZIZOLWPI-UHFFFAOYSA-N
MW235.32 g/mol
LogP0.49
Rot. Bonds4

About 1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbothioamide

1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbothioamide (PubChem CID 103015046) has the molecular formula C10H13N5S and a molecular weight of 235.32 g/mol. Its IUPAC name is 1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbothioamide.

Molecular Properties

Compound Name1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbothioamide
PubChem CID103015046
Molecular FormulaC10H13N5S
Molecular Weight235.32 g/mol
Exact Mass235.09
IUPAC Name1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbothioamide
SMILESCn1cc(CCn2ccnc2C(N)=S)cn1
InChIInChI=1S/C10H13N5S/c1-14-7-8(6-13-14)2-4-15-5-3-12-10(15)9(11)16/h3,5-7H,2,4H2,1H3,(H2,11,16)
InChIKeyHBHMNXZIZOLWPI-UHFFFAOYSA-N
XLogP0.49
TPSA61.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.32
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbaldehyde
CID 103005379
2-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 80688800
1-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]butan-2-amine
CID 103015060
formic acid;4-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]benzamide
CID 154922508
1-(2-propan-2-ylsulfonylethyl)imidazole-2-carbothioamide
CID 106730730
1-methyl-4-[2-(2-thiophen-3-ylimidazol-1-yl)ethyl]pyrazole
CID 154819420
4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]benzenecarbothioamide
CID 103002637
1-methyl-4-[(2-methylimidazol-1-yl)methyl]pyrazole
CID 62403698
1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carbothioamide
CID 103002659
2-(1-methylpyrazol-4-yl)ethanol
CID 17028076
5-[2-(1-methylpyrazol-4-yl)ethylamino]pyrazine-2-carbothioamide
CID 80681946
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole
CID 146040358

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbothioamide?
The IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbothioamide (CID 103015046) is 1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbothioamide.
What is the SMILES notation for 1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbothioamide?
The canonical SMILES for 1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbothioamide is Cn1cc(CCn2ccnc2C(N)=S)cn1.
What is the InChIKey of 1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbothioamide?
The InChIKey is HBHMNXZIZOLWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5S/c1-14-7-8(6-13-14)2-4-15-5-3-12-10(15)9(11)16/h3,5-7H,2,4H2,1H3,(H2,11,16).
What are the key properties of 1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbothioamide?
1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbothioamide has a molecular weight of 235.32 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbothioamide is sourced from PubChem (CID 103015046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).