1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide

C14H14N4S — CID 107919313

IUPAC1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide
SMILESCn1ccc(Cn2ccc3c(C(N)=S)cccc32)n1
InChIInChI=1S/C14H14N4S/c1-17-7-5-10(16-17)9-18-8-6-11-12(14(15)19)3-2-4-13(11)18/h2-8H,9H2,1H3,(H2,15,19)
InChIKeyPBRHLBBLQPWDAR-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.06
Rot. Bonds3

About 1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide

1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide (PubChem CID 107919313) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide.

Molecular Properties

Compound Name1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide
PubChem CID107919313
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide
SMILESCn1ccc(Cn2ccc3c(C(N)=S)cccc32)n1
InChIInChI=1S/C14H14N4S/c1-17-7-5-10(16-17)9-18-8-6-11-12(14(15)19)3-2-4-13(11)18/h2-8H,9H2,1H3,(H2,15,19)
InChIKeyPBRHLBBLQPWDAR-UHFFFAOYSA-N
XLogP2.06
TPSA48.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-[(1-methylpyrazol-3-yl)methyl]indole
CID 116620312
1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbonitrile
CID 107919071
1-[1-[(1-methylpyrazol-3-yl)methyl]indol-4-yl]propan-2-amine
CID 82870619
1-[(5-methyl-3-pyridinyl)methyl]indole-4-carbothioamide
CID 107919437
1-[(3-fluorophenyl)methyl]indole-4-carbothioamide
CID 107919343
1-[(4-fluoro-2-methylphenyl)methyl]indole-4-carbothioamide
CID 107919385
N-[[1-[(1-methylpyrazol-3-yl)methyl]indol-4-yl]methyl]cyclopropanamine
CID 82870272
1-[(1-methyltriazol-4-yl)methyl]indole-4-carboxylic acid
CID 107043944
1-[(2-bromo-3-fluorophenyl)methyl]indole-4-carbothioamide
CID 107919315
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-4-carbothioamide
CID 107919375
1-[(5-methyloxolan-2-yl)methyl]indole-4-carbothioamide
CID 107919424
1-[(3-chloro-4-fluorophenyl)methyl]indole-4-carbothioamide
CID 107919278

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide?
The IUPAC name of 1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide (CID 107919313) is 1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide.
What is the SMILES notation for 1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide?
The canonical SMILES for 1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide is Cn1ccc(Cn2ccc3c(C(N)=S)cccc32)n1.
What is the InChIKey of 1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide?
The InChIKey is PBRHLBBLQPWDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-17-7-5-10(16-17)9-18-8-6-11-12(14(15)19)3-2-4-13(11)18/h2-8H,9H2,1H3,(H2,15,19).
What are the key properties of 1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide?
1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide has a molecular weight of 270.36 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazol-3-yl)methyl]indole-4-carbothioamide is sourced from PubChem (CID 107919313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).