[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl]methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate

C24H22N6O2S2 — CID 6417905

IUPAC[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl]methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate
SMILESCc1sc(N)nc1CC(=O)OCc1ccccc1NC(=S)Nc1ccc(-c2ccccc2)nn1
InChIInChI=1S/C24H22N6O2S2/c1-15-20(26-23(25)34-15)13-22(31)32-14-17-9-5-6-10-18(17)27-24(33)28-21-12-11-19(29-30-21)16-7-3-2-4-8-16/h2-12H,13-14H2,1H3,(H2,25,26)(H2,27,28,30,33)
InChIKeyVWPULZRCFCCUMH-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.59
Rot. Bonds7

About [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl]methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate

[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl]methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate (PubChem CID 6417905) has the molecular formula C24H22N6O2S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl]methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl]methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate
PubChem CID6417905
Molecular FormulaC24H22N6O2S2
Molecular Weight490.61 g/mol
Exact Mass490.12
IUPAC Name[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl]methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate
SMILESCc1sc(N)nc1CC(=O)OCc1ccccc1NC(=S)Nc1ccc(-c2ccccc2)nn1
InChIInChI=1S/C24H22N6O2S2/c1-15-20(26-23(25)34-15)13-22(31)32-14-17-9-5-6-10-18(17)27-24(33)28-21-12-11-19(29-30-21)16-7-3-2-4-8-16/h2-12H,13-14H2,1H3,(H2,25,26)(H2,27,28,30,33)
InChIKeyVWPULZRCFCCUMH-UHFFFAOYSA-N
XLogP4.59
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 3-amino-3-(4-bromophenyl)propanoate
CID 6417637
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate
CID 6417770
2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate
CID 6417616
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-thiophen-3-ylpropanoate
CID 6417801
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-(2-bromophenyl)propanoate
CID 6417715
methyl 5-pentan-3-yl-2-[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]anilino]-1,3-thiazole-4-carboxylate
CID 6417697
ethyl N-(6-phenylpyridazin-3-yl)carbamate
CID 59867445
1-[2-[[4-(5-amino-4-cyanopyrazol-1-yl)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417766
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 2-amino-5-bromopyridine-3-carboxylate
CID 6417635
1-[2-[4-(5-amino-1,3-benzoxazol-2-yl)butyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417821
1-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417837
1-[2-[[3-(carbamoylamino)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)urea
CID 6417633

Frequently Asked Questions

What is the IUPAC name of [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl]methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl]methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate (CID 6417905) is [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl]methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl]methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl]methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate is Cc1sc(N)nc1CC(=O)OCc1ccccc1NC(=S)Nc1ccc(-c2ccccc2)nn1.
What is the InChIKey of [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl]methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate?
The InChIKey is VWPULZRCFCCUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S2/c1-15-20(26-23(25)34-15)13-22(31)32-14-17-9-5-6-10-18(17)27-24(33)28-21-12-11-19(29-30-21)16-7-3-2-4-8-16/h2-12H,13-14H2,1H3,(H2,25,26)(H2,27,28,30,33).
What are the key properties of [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl]methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate?
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl]methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate has a molecular weight of 490.61 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl]methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 6417905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).