5-methyl-4-[[[3-[[(3-methyl-1-phenyl-5-sulfanylidenepyrazol-4-ylidene)-phenylmethyl]amino]naphthalen-2-yl]amino]-phenylmethylidene]-2-phenylpyrazole-3-thione

C44H34N6S2 — CID 6804325

IUPAC5-methyl-4-[[[3-[[(3-methyl-1-phenyl-5-sulfanylidenepyrazol-4-ylidene)-phenylmethyl]amino]naphthalen-2-yl]amino]-phenylmethylidene]-2-phenylpyrazole-3-thione
SMILESCC1=NN(c2ccccc2)C(=S)C1=C(Nc1cc2ccccc2cc1NC(=C1C(=S)N(c2ccccc2)N=C1C)c1ccccc1)c1ccccc1
InChIInChI=1S/C44H34N6S2/c1-29-39(43(51)49(47-29)35-23-11-5-12-24-35)41(31-17-7-3-8-18-31)45-37-27-33-21-15-16-22-34(33)28-38(37)46-42(32-19-9-4-10-20-32)40-30(2)48-50(44(40)52)36-25-13-6-14-26-36/h3-28,45-46H,1-2H3
InChIKeyFIOYHFYEZBDPIM-UHFFFAOYSA-N
MW710.93 g/mol
LogP10.93
Rot. Bonds8

About 5-methyl-4-[[[3-[[(3-methyl-1-phenyl-5-sulfanylidenepyrazol-4-ylidene)-phenylmethyl]amino]naphthalen-2-yl]amino]-phenylmethylidene]-2-phenylpyrazole-3-thione

5-methyl-4-[[[3-[[(3-methyl-1-phenyl-5-sulfanylidenepyrazol-4-ylidene)-phenylmethyl]amino]naphthalen-2-yl]amino]-phenylmethylidene]-2-phenylpyrazole-3-thione (PubChem CID 6804325) has the molecular formula C44H34N6S2 and a molecular weight of 710.93 g/mol. Its IUPAC name is 5-methyl-4-[[[3-[[(3-methyl-1-phenyl-5-sulfanylidenepyrazol-4-ylidene)-phenylmethyl]amino]naphthalen-2-yl]amino]-phenylmethylidene]-2-phenylpyrazole-3-thione.

Molecular Properties

Compound Name5-methyl-4-[[[3-[[(3-methyl-1-phenyl-5-sulfanylidenepyrazol-4-ylidene)-phenylmethyl]amino]naphthalen-2-yl]amino]-phenylmethylidene]-2-phenylpyrazole-3-thione
PubChem CID6804325
Molecular FormulaC44H34N6S2
Molecular Weight710.93 g/mol
Exact Mass710.23
IUPAC Name5-methyl-4-[[[3-[[(3-methyl-1-phenyl-5-sulfanylidenepyrazol-4-ylidene)-phenylmethyl]amino]naphthalen-2-yl]amino]-phenylmethylidene]-2-phenylpyrazole-3-thione
SMILESCC1=NN(c2ccccc2)C(=S)C1=C(Nc1cc2ccccc2cc1NC(=C1C(=S)N(c2ccccc2)N=C1C)c1ccccc1)c1ccccc1
InChIInChI=1S/C44H34N6S2/c1-29-39(43(51)49(47-29)35-23-11-5-12-24-35)41(31-17-7-3-8-18-31)45-37-27-33-21-15-16-22-34(33)28-38(37)46-42(32-19-9-4-10-20-32)40-30(2)48-50(44(40)52)36-25-13-6-14-26-36/h3-28,45-46H,1-2H3
InChIKeyFIOYHFYEZBDPIM-UHFFFAOYSA-N
XLogP10.93
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.93
LogP ≤ 510.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_H(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-[[2-[[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one
CID 6843684
(4Z)-5-methyl-4-[[2-[2-[[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]phenyl]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one
CID 6113219
(4Z)-4-[1-(dimethylamino)ethylidene]-5-methyl-2-phenylpyrazol-3-one
CID 177488146
(4Z)-5-methyl-4-(4-methyl-1-phenylpent-2-enylidene)-2-phenylpyrazol-3-one
CID 59033998
N-(2-bromo-4-methylphenyl)benzenecarbothioamide
CID 102044328
imino-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)azanium
CID 6334003
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422
3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 6537397
(4E)-4-(5-benzoyl-3-phenyl-1,3,4-thiadiazol-2-ylidene)-5-methyl-2-phenylpyrazol-3-one
CID 2816219
5-methyl-4-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]-phenylmethylidene]-2-(4-methylphenyl)pyrazol-3-one
CID 74075111
3-[(4-methylbenzoyl)amino]naphthalene-2-carboxylic acid
CID 16773490
(4E)-4-[(Z)-3-(5-chloro-2-hydroxyphenyl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
CID 136701197

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[[3-[[(3-methyl-1-phenyl-5-sulfanylidenepyrazol-4-ylidene)-phenylmethyl]amino]naphthalen-2-yl]amino]-phenylmethylidene]-2-phenylpyrazole-3-thione?
The IUPAC name of 5-methyl-4-[[[3-[[(3-methyl-1-phenyl-5-sulfanylidenepyrazol-4-ylidene)-phenylmethyl]amino]naphthalen-2-yl]amino]-phenylmethylidene]-2-phenylpyrazole-3-thione (CID 6804325) is 5-methyl-4-[[[3-[[(3-methyl-1-phenyl-5-sulfanylidenepyrazol-4-ylidene)-phenylmethyl]amino]naphthalen-2-yl]amino]-phenylmethylidene]-2-phenylpyrazole-3-thione.
What is the SMILES notation for 5-methyl-4-[[[3-[[(3-methyl-1-phenyl-5-sulfanylidenepyrazol-4-ylidene)-phenylmethyl]amino]naphthalen-2-yl]amino]-phenylmethylidene]-2-phenylpyrazole-3-thione?
The canonical SMILES for 5-methyl-4-[[[3-[[(3-methyl-1-phenyl-5-sulfanylidenepyrazol-4-ylidene)-phenylmethyl]amino]naphthalen-2-yl]amino]-phenylmethylidene]-2-phenylpyrazole-3-thione is CC1=NN(c2ccccc2)C(=S)C1=C(Nc1cc2ccccc2cc1NC(=C1C(=S)N(c2ccccc2)N=C1C)c1ccccc1)c1ccccc1.
What is the InChIKey of 5-methyl-4-[[[3-[[(3-methyl-1-phenyl-5-sulfanylidenepyrazol-4-ylidene)-phenylmethyl]amino]naphthalen-2-yl]amino]-phenylmethylidene]-2-phenylpyrazole-3-thione?
The InChIKey is FIOYHFYEZBDPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N6S2/c1-29-39(43(51)49(47-29)35-23-11-5-12-24-35)41(31-17-7-3-8-18-31)45-37-27-33-21-15-16-22-34(33)28-38(37)46-42(32-19-9-4-10-20-32)40-30(2)48-50(44(40)52)36-25-13-6-14-26-36/h3-28,45-46H,1-2H3.
What are the key properties of 5-methyl-4-[[[3-[[(3-methyl-1-phenyl-5-sulfanylidenepyrazol-4-ylidene)-phenylmethyl]amino]naphthalen-2-yl]amino]-phenylmethylidene]-2-phenylpyrazole-3-thione?
5-methyl-4-[[[3-[[(3-methyl-1-phenyl-5-sulfanylidenepyrazol-4-ylidene)-phenylmethyl]amino]naphthalen-2-yl]amino]-phenylmethylidene]-2-phenylpyrazole-3-thione has a molecular weight of 710.93 g/mol, XLogP of 10.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[[3-[[(3-methyl-1-phenyl-5-sulfanylidenepyrazol-4-ylidene)-phenylmethyl]amino]naphthalen-2-yl]amino]-phenylmethylidene]-2-phenylpyrazole-3-thione is sourced from PubChem (CID 6804325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).