N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carbothioamide

C16H20N4S — CID 4863015

IUPACN-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carbothioamide
SMILESCc1ccccc1Cn1cc(NC(=S)N2CCCC2)cn1
InChIInChI=1S/C16H20N4S/c1-13-6-2-3-7-14(13)11-20-12-15(10-17-20)18-16(21)19-8-4-5-9-19/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,18,21)
InChIKeyFYCYCRQFOSVVDX-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.03
Rot. Bonds3

About N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carbothioamide

N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carbothioamide (PubChem CID 4863015) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carbothioamide
PubChem CID4863015
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC NameN-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carbothioamide
SMILESCc1ccccc1Cn1cc(NC(=S)N2CCCC2)cn1
InChIInChI=1S/C16H20N4S/c1-13-6-2-3-7-14(13)11-20-12-15(10-17-20)18-16(21)19-8-4-5-9-19/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,18,21)
InChIKeyFYCYCRQFOSVVDX-UHFFFAOYSA-N
XLogP3.03
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19289511
4-[(2-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291667
4-[(3-methylphenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19289620
4-[(2,3-difluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 17024063
4-[(2-chlorophenyl)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574537
4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574258
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395033
1-(4-methoxyphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679584
N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-phenylacetamide
CID 19346309
1-(1,3-benzodioxol-5-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679597
1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401618
1-[3-(diethylamino)propyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342891

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carbothioamide?
The IUPAC name of N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carbothioamide (CID 4863015) is N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carbothioamide?
The canonical SMILES for N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carbothioamide is Cc1ccccc1Cn1cc(NC(=S)N2CCCC2)cn1.
What is the InChIKey of N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carbothioamide?
The InChIKey is FYCYCRQFOSVVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-13-6-2-3-7-14(13)11-20-12-15(10-17-20)18-16(21)19-8-4-5-9-19/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,18,21).
What are the key properties of N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carbothioamide?
N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carbothioamide has a molecular weight of 300.43 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carbothioamide is sourced from PubChem (CID 4863015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).