[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-thiophen-3-ylpropanoate

C24H21N5O2S2 — CID 6417801

IUPAC[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-thiophen-3-ylpropanoate
SMILESNC(CC(=O)Oc1ccccc1NC(=S)Nc1ccc(-c2ccccc2)nn1)c1ccsc1
InChIInChI=1S/C24H21N5O2S2/c25-18(17-12-13-33-15-17)14-23(30)31-21-9-5-4-8-20(21)26-24(32)27-22-11-10-19(28-29-22)16-6-2-1-3-7-16/h1-13,15,18H,14,25H2,(H2,26,27,29,32)
InChIKeySUPUXOIWDIEUDZ-UHFFFAOYSA-N
MW475.60 g/mol
LogP5.01
Rot. Bonds7

About [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-thiophen-3-ylpropanoate

[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-thiophen-3-ylpropanoate (PubChem CID 6417801) has the molecular formula C24H21N5O2S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Name[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-thiophen-3-ylpropanoate
PubChem CID6417801
Molecular FormulaC24H21N5O2S2
Molecular Weight475.60 g/mol
Exact Mass475.11
IUPAC Name[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-thiophen-3-ylpropanoate
SMILESNC(CC(=O)Oc1ccccc1NC(=S)Nc1ccc(-c2ccccc2)nn1)c1ccsc1
InChIInChI=1S/C24H21N5O2S2/c25-18(17-12-13-33-15-17)14-23(30)31-21-9-5-4-8-20(21)26-24(32)27-22-11-10-19(28-29-22)16-6-2-1-3-7-16/h1-13,15,18H,14,25H2,(H2,26,27,29,32)
InChIKeySUPUXOIWDIEUDZ-UHFFFAOYSA-N
XLogP5.01
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-(2-bromophenyl)propanoate
CID 6417715
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate
CID 6417770
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-chlorophenyl)propanoate
CID 6417465
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate
CID 6417506
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(3-fluorophenyl)propanoate
CID 6417494
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl] 3-amino-3-(2-fluorophenyl)propanoate
CID 6417493
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 3-amino-3-(4-bromophenyl)propanoate
CID 6417637
[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate
CID 6841216
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl]methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate
CID 6417905
2-amino-2-phenyl-N-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenoxy]acetamide
CID 6417496
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 6417781
methyl (3R)-3-amino-3-thiophen-3-ylpropanoate;hydrochloride
CID 171249952

Frequently Asked Questions

What is the IUPAC name of [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-thiophen-3-ylpropanoate?
The IUPAC name of [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-thiophen-3-ylpropanoate (CID 6417801) is [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-thiophen-3-ylpropanoate.
What is the SMILES notation for [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-thiophen-3-ylpropanoate?
The canonical SMILES for [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-thiophen-3-ylpropanoate is NC(CC(=O)Oc1ccccc1NC(=S)Nc1ccc(-c2ccccc2)nn1)c1ccsc1.
What is the InChIKey of [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-thiophen-3-ylpropanoate?
The InChIKey is SUPUXOIWDIEUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S2/c25-18(17-12-13-33-15-17)14-23(30)31-21-9-5-4-8-20(21)26-24(32)27-22-11-10-19(28-29-22)16-6-2-1-3-7-16/h1-13,15,18H,14,25H2,(H2,26,27,29,32).
What are the key properties of [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-thiophen-3-ylpropanoate?
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-thiophen-3-ylpropanoate has a molecular weight of 475.60 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-thiophen-3-ylpropanoate is sourced from PubChem (CID 6417801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).