1-[2-[[4-(3,4-dimethyl-1,5-dihydropyrazol-2-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide

C22H32N6OS — CID 144933298

IUPAC1-[2-[[4-(3,4-dimethyl-1,5-dihydropyrazol-2-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide
SMILESCC1=C(C)N(c2ccc(SCc3c(C)cccc3N(C)N)c(C)c2)NC1.NNC=O
InChIInChI=1S/C21H28N4S.CH4N2O/c1-14-7-6-8-20(24(5)22)19(14)13-26-21-10-9-18(11-15(21)2)25-17(4)16(3)12-23-25;2-3-1-4/h6-11,23H,12-13,22H2,1-5H3;1H,2H2,(H,3,4)
InChIKeyVTVWSTNGHSZXRI-UHFFFAOYSA-N
MW428.61 g/mol
LogP3.13
Rot. Bonds6

About 1-[2-[[4-(3,4-dimethyl-1,5-dihydropyrazol-2-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide

1-[2-[[4-(3,4-dimethyl-1,5-dihydropyrazol-2-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide (PubChem CID 144933298) has the molecular formula C22H32N6OS and a molecular weight of 428.61 g/mol. Its IUPAC name is 1-[2-[[4-(3,4-dimethyl-1,5-dihydropyrazol-2-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide.

Molecular Properties

Compound Name1-[2-[[4-(3,4-dimethyl-1,5-dihydropyrazol-2-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide
PubChem CID144933298
Molecular FormulaC22H32N6OS
Molecular Weight428.61 g/mol
Exact Mass428.24
IUPAC Name1-[2-[[4-(3,4-dimethyl-1,5-dihydropyrazol-2-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide
SMILESCC1=C(C)N(c2ccc(SCc3c(C)cccc3N(C)N)c(C)c2)NC1.NNC=O
InChIInChI=1S/C21H28N4S.CH4N2O/c1-14-7-6-8-20(24(5)22)19(14)13-26-21-10-9-18(11-15(21)2)25-17(4)16(3)12-23-25;2-3-1-4/h6-11,23H,12-13,22H2,1-5H3;1H,2H2,(H,3,4)
InChIKeyVTVWSTNGHSZXRI-UHFFFAOYSA-N
XLogP3.13
TPSA99.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(4-bromo-2-methylphenyl)sulfanylmethyl]-3-methylphenyl]-1-methylhydrazine
CID 144933277
1,3-diamino-1-[2-[[4-(3,5-dimethylpyrazol-1-yl)-2,5-dimethylphenyl]sulfanylmethyl]-3-methylphenyl]urea
CID 144933228
N-amino-N-methylformamide;1-(2-ethyl-3-methylphenyl)-1-methylhydrazine
CID 144780729
4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-N,3-dimethyl-N-phenylaniline;formohydrazide
CID 144784749
1,3-diamino-1-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenyl)sulfanylmethyl]phenyl]urea
CID 126517247
3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile;formohydrazide
CID 144830652
4-[2-[2-[amino(methyl)amino]-6-methylphenyl]ethyl]-3-methyl-N'-(methyliminomethyl)benzenecarboximidamide;formohydrazide
CID 144799663
1-[2-[[3-(4-chlorophenyl)-5-methylphenoxy]methyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide
CID 144739226
1-[2-[(5-chloro-2-fluorophenyl)sulfanylmethyl]-3-cyclopropylphenyl]-1-methylhydrazine
CID 144933230
1-[3-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]phenyl]-N-methoxy-1-phenylmethanimine;formohydrazide
CID 144834427
ethyl 4-[4-[[2-[amino(methyl)amino]-6-methylphenyl]methoxy]-3-methylphenyl]-3-methyl-2,4-dioxobutanoate;formohydrazide
CID 144820644
1-[3-bromo-2-[(6-methyl-2-pyridinyl)oxymethyl]phenyl]-1-methylhydrazine;formohydrazide
CID 144784206

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(3,4-dimethyl-1,5-dihydropyrazol-2-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide?
The IUPAC name of 1-[2-[[4-(3,4-dimethyl-1,5-dihydropyrazol-2-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide (CID 144933298) is 1-[2-[[4-(3,4-dimethyl-1,5-dihydropyrazol-2-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide.
What is the SMILES notation for 1-[2-[[4-(3,4-dimethyl-1,5-dihydropyrazol-2-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide?
The canonical SMILES for 1-[2-[[4-(3,4-dimethyl-1,5-dihydropyrazol-2-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide is CC1=C(C)N(c2ccc(SCc3c(C)cccc3N(C)N)c(C)c2)NC1.NNC=O.
What is the InChIKey of 1-[2-[[4-(3,4-dimethyl-1,5-dihydropyrazol-2-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide?
The InChIKey is VTVWSTNGHSZXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4S.CH4N2O/c1-14-7-6-8-20(24(5)22)19(14)13-26-21-10-9-18(11-15(21)2)25-17(4)16(3)12-23-25;2-3-1-4/h6-11,23H,12-13,22H2,1-5H3;1H,2H2,(H,3,4).
What are the key properties of 1-[2-[[4-(3,4-dimethyl-1,5-dihydropyrazol-2-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide?
1-[2-[[4-(3,4-dimethyl-1,5-dihydropyrazol-2-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide has a molecular weight of 428.61 g/mol, XLogP of 3.13, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(3,4-dimethyl-1,5-dihydropyrazol-2-yl)-2-methylphenyl]sulfanylmethyl]-3-methylphenyl]-1-methylhydrazine;formohydrazide is sourced from PubChem (CID 144933298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).