2-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-ethylsulfanylbenzenecarbothioamide

C15H20N4S2 — CID 106036052

IUPAC2-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-ethylsulfanylbenzenecarbothioamide
SMILESCCSc1cccc(NCc2cnn(C)c2C)c1C(N)=S
InChIInChI=1S/C15H20N4S2/c1-4-21-13-7-5-6-12(14(13)15(16)20)17-8-11-9-18-19(3)10(11)2/h5-7,9,17H,4,8H2,1-3H3,(H2,16,20)
InChIKeyVWMWDAGHXMNOSD-UHFFFAOYSA-N
MW320.49 g/mol
LogP3.09
Rot. Bonds6

About 2-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-ethylsulfanylbenzenecarbothioamide

2-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-ethylsulfanylbenzenecarbothioamide (PubChem CID 106036052) has the molecular formula C15H20N4S2 and a molecular weight of 320.49 g/mol. Its IUPAC name is 2-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-ethylsulfanylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-ethylsulfanylbenzenecarbothioamide
PubChem CID106036052
Molecular FormulaC15H20N4S2
Molecular Weight320.49 g/mol
Exact Mass320.11
IUPAC Name2-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-ethylsulfanylbenzenecarbothioamide
SMILESCCSc1cccc(NCc2cnn(C)c2C)c1C(N)=S
InChIInChI=1S/C15H20N4S2/c1-4-21-13-7-5-6-12(14(13)15(16)20)17-8-11-9-18-19(3)10(11)2/h5-7,9,17H,4,8H2,1-3H3,(H2,16,20)
InChIKeyVWMWDAGHXMNOSD-UHFFFAOYSA-N
XLogP3.09
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide
CID 106010213
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-iodo-2-methylaniline
CID 113368513
(1,5-dimethylpyrazol-4-yl)methylthiourea
CID 106032933
3-[(1,5-dimethylpyrazol-4-yl)methylamino]pyridazine-4-carbothioamide
CID 114139207
2-ethylsulfanyl-6-[(2-methylcyclopentyl)methylamino]benzenecarbothioamide
CID 107418781
2-[2-(dimethylsulfamoyl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide
CID 106339431
2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide
CID 106036538
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline
CID 79578283
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline
CID 79579422
2-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzene-1,2-diamine
CID 106035268
4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 79578705
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-pyrrolidin-1-ylaniline
CID 79578369

Frequently Asked Questions

What is the IUPAC name of 2-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-ethylsulfanylbenzenecarbothioamide?
The IUPAC name of 2-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-ethylsulfanylbenzenecarbothioamide (CID 106036052) is 2-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-ethylsulfanylbenzenecarbothioamide.
What is the SMILES notation for 2-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-ethylsulfanylbenzenecarbothioamide?
The canonical SMILES for 2-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-ethylsulfanylbenzenecarbothioamide is CCSc1cccc(NCc2cnn(C)c2C)c1C(N)=S.
What is the InChIKey of 2-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-ethylsulfanylbenzenecarbothioamide?
The InChIKey is VWMWDAGHXMNOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S2/c1-4-21-13-7-5-6-12(14(13)15(16)20)17-8-11-9-18-19(3)10(11)2/h5-7,9,17H,4,8H2,1-3H3,(H2,16,20).
What are the key properties of 2-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-ethylsulfanylbenzenecarbothioamide?
2-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-ethylsulfanylbenzenecarbothioamide has a molecular weight of 320.49 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-ethylsulfanylbenzenecarbothioamide is sourced from PubChem (CID 106036052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).