methyl N-(phenylcarbamoylamino)-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamimidothioate

C23H19F3N6O3S3 — CID 6369469

IUPACmethyl N-(phenylcarbamoylamino)-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamimidothioate
SMILESCS/C(=N/S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)NNC(=O)Nc1ccccc1
InChIInChI=1S/C23H19F3N6O3S3/c1-36-22(29-28-21(33)27-15-6-3-2-4-7-15)31-38(34,35)17-11-9-16(10-12-17)32-18(19-8-5-13-37-19)14-20(30-32)23(24,25)26/h2-14H,1H3,(H,29,31)(H2,27,28,33)
InChIKeyBGQCPEYGNMIPKA-UHFFFAOYSA-N
MW580.64 g/mol
LogP5.35
Rot. Bonds5

About methyl N-(phenylcarbamoylamino)-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamimidothioate

methyl N-(phenylcarbamoylamino)-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamimidothioate (PubChem CID 6369469) has the molecular formula C23H19F3N6O3S3 and a molecular weight of 580.64 g/mol. Its IUPAC name is methyl N-(phenylcarbamoylamino)-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-(phenylcarbamoylamino)-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamimidothioate
PubChem CID6369469
Molecular FormulaC23H19F3N6O3S3
Molecular Weight580.64 g/mol
Exact Mass580.06
IUPAC Namemethyl N-(phenylcarbamoylamino)-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamimidothioate
SMILESCS/C(=N/S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)NNC(=O)Nc1ccccc1
InChIInChI=1S/C23H19F3N6O3S3/c1-36-22(29-28-21(33)27-15-6-3-2-4-7-15)31-38(34,35)17-11-9-16(10-12-17)32-18(19-8-5-13-37-19)14-20(30-32)23(24,25)26/h2-14H,1H3,(H,29,31)(H2,27,28,33)
InChIKeyBGQCPEYGNMIPKA-UHFFFAOYSA-N
XLogP5.35
TPSA117.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(phenylcarbamoylamino)-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamimidothioate?
The IUPAC name of methyl N-(phenylcarbamoylamino)-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamimidothioate (CID 6369469) is methyl N-(phenylcarbamoylamino)-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamimidothioate.
What is the SMILES notation for methyl N-(phenylcarbamoylamino)-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamimidothioate?
The canonical SMILES for methyl N-(phenylcarbamoylamino)-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamimidothioate is CS/C(=N/S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)NNC(=O)Nc1ccccc1.
What is the InChIKey of methyl N-(phenylcarbamoylamino)-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamimidothioate?
The InChIKey is BGQCPEYGNMIPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O3S3/c1-36-22(29-28-21(33)27-15-6-3-2-4-7-15)31-38(34,35)17-11-9-16(10-12-17)32-18(19-8-5-13-37-19)14-20(30-32)23(24,25)26/h2-14H,1H3,(H,29,31)(H2,27,28,33).
What are the key properties of methyl N-(phenylcarbamoylamino)-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamimidothioate?
methyl N-(phenylcarbamoylamino)-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamimidothioate has a molecular weight of 580.64 g/mol, XLogP of 5.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(phenylcarbamoylamino)-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamimidothioate is sourced from PubChem (CID 6369469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).