4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]benzenecarbothioamide

C14H18N4S — CID 103002637

IUPAC4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]benzenecarbothioamide
SMILESCN(CCc1cnn(C)c1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H18N4S/c1-17(8-7-11-9-16-18(2)10-11)13-5-3-12(4-6-13)14(15)19/h3-6,9-10H,7-8H2,1-2H3,(H2,15,19)
InChIKeyMSIZKTGOGHZRHC-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.73
Rot. Bonds5

About 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]benzenecarbothioamide

4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]benzenecarbothioamide (PubChem CID 103002637) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]benzenecarbothioamide
PubChem CID103002637
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]benzenecarbothioamide
SMILESCN(CCc1cnn(C)c1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H18N4S/c1-17(8-7-11-9-16-18(2)10-11)13-5-3-12(4-6-13)14(15)19/h3-6,9-10H,7-8H2,1-2H3,(H2,15,19)
InChIKeyMSIZKTGOGHZRHC-UHFFFAOYSA-N
XLogP1.73
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.73
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(2-phenylethyl)amino]benzenecarbothioamide
CID 62971229
4-[methyl(3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide
CID 62969664
2-[2-(1-methylpyrazol-4-yl)ethyl-propylamino]ethanethioamide
CID 103002627
3-methyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzenecarbothioamide
CID 114481804
2-bromo-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenecarbothioamide
CID 107277474
2-(4-carbamothioylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 63611673
3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
CID 82804186
4-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzoic acid
CID 103004734
4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide
CID 107703805
2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]quinoline-4-carboxamide
CID 146045781
2-[cyclopentyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]ethanethioamide
CID 103002660
1-[2-(1-methylpyrazol-4-yl)ethyl]imidazole-2-carbothioamide
CID 103015046

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]benzenecarbothioamide?
The IUPAC name of 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]benzenecarbothioamide (CID 103002637) is 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]benzenecarbothioamide.
What is the SMILES notation for 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]benzenecarbothioamide?
The canonical SMILES for 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]benzenecarbothioamide is CN(CCc1cnn(C)c1)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]benzenecarbothioamide?
The InChIKey is MSIZKTGOGHZRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-17(8-7-11-9-16-18(2)10-11)13-5-3-12(4-6-13)14(15)19/h3-6,9-10H,7-8H2,1-2H3,(H2,15,19).
What are the key properties of 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]benzenecarbothioamide?
4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]benzenecarbothioamide has a molecular weight of 274.39 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]benzenecarbothioamide is sourced from PubChem (CID 103002637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).