[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate

C24H27N5O2S — CID 6417770

IUPAC[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate
SMILESCC(C)CC(N)CC(=O)Oc1ccccc1NC(=S)Nc1ccc(-c2ccccc2)nn1
InChIInChI=1S/C24H27N5O2S/c1-16(2)14-18(25)15-23(30)31-21-11-7-6-10-20(21)26-24(32)27-22-13-12-19(28-29-22)17-8-4-3-5-9-17/h3-13,16,18H,14-15,25H2,1-2H3,(H2,26,27,29,32)
InChIKeyZNXXCVYWVOTGEM-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.62
Rot. Bonds8

About [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate

[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate (PubChem CID 6417770) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate.

Molecular Properties

Compound Name[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate
PubChem CID6417770
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate
SMILESCC(C)CC(N)CC(=O)Oc1ccccc1NC(=S)Nc1ccc(-c2ccccc2)nn1
InChIInChI=1S/C24H27N5O2S/c1-16(2)14-18(25)15-23(30)31-21-11-7-6-10-20(21)26-24(32)27-22-13-12-19(28-29-22)17-8-4-3-5-9-17/h3-13,16,18H,14-15,25H2,1-2H3,(H2,26,27,29,32)
InChIKeyZNXXCVYWVOTGEM-UHFFFAOYSA-N
XLogP4.62
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-3-thiophen-3-ylpropanoate
CID 6417801
[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-(2-fluorophenyl)propanoate
CID 6417493
[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-(3-fluorophenyl)propanoate
CID 6417494
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 6417781
[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
ethyl N-(6-phenylpyridazin-3-yl)carbamate
CID 59867445
[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate
CID 6841216
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 3-amino-3-(4-bromophenyl)propanoate
CID 6417637

Frequently Asked Questions

What is the IUPAC name of [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate?
The IUPAC name of [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate (CID 6417770) is [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate.
What is the SMILES notation for [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate?
The canonical SMILES for [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate is CC(C)CC(N)CC(=O)Oc1ccccc1NC(=S)Nc1ccc(-c2ccccc2)nn1.
What is the InChIKey of [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate?
The InChIKey is ZNXXCVYWVOTGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-16(2)14-18(25)15-23(30)31-21-11-7-6-10-20(21)26-24(32)27-22-13-12-19(28-29-22)17-8-4-3-5-9-17/h3-13,16,18H,14-15,25H2,1-2H3,(H2,26,27,29,32).
What are the key properties of [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate?
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate has a molecular weight of 449.58 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate is sourced from PubChem (CID 6417770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).