1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine

C28H21ClN8S — CID 6841179

IUPAC1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine
SMILESN#CC(C#N)=C(CSc1ccc(Cl)cc1)Nc1ccccc1N/C(N)=N/c1ccc(-c2ccccc2)nn1
InChIInChI=1S/C28H21ClN8S/c29-21-10-12-22(13-11-21)38-18-26(20(16-30)17-31)33-24-8-4-5-9-25(24)34-28(32)35-27-15-14-23(36-37-27)19-6-2-1-3-7-19/h1-15,33H,18H2,(H3,32,34,35,37)
InChIKeyLGZBNQCFMBCZSG-UHFFFAOYSA-N
MW537.05 g/mol
LogP6.36
Rot. Bonds8

About 1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine

1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine (PubChem CID 6841179) has the molecular formula C28H21ClN8S and a molecular weight of 537.05 g/mol. Its IUPAC name is 1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine.

Molecular Properties

Compound Name1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine
PubChem CID6841179
Molecular FormulaC28H21ClN8S
Molecular Weight537.05 g/mol
Exact Mass536.13
IUPAC Name1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine
SMILESN#CC(C#N)=C(CSc1ccc(Cl)cc1)Nc1ccccc1N/C(N)=N/c1ccc(-c2ccccc2)nn1
InChIInChI=1S/C28H21ClN8S/c29-21-10-12-22(13-11-21)38-18-26(20(16-30)17-31)33-24-8-4-5-9-25(24)34-28(32)35-27-15-14-23(36-37-27)19-6-2-1-3-7-19/h1-15,33H,18H2,(H3,32,34,35,37)
InChIKeyLGZBNQCFMBCZSG-UHFFFAOYSA-N
XLogP6.36
TPSA135.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.05
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea
CID 6417468
1-[2-[(3-cyanothiophen-2-yl)amino]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine
CID 6841251
2-(6-phenylpyridazin-3-yl)-1-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]amino]phenyl]guanidine
CID 6841408
1-[2-[[3-(3-chlorophenoxy)-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)urea
CID 6417463
[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]phenyl] 3-amino-3-(4-methoxyphenyl)propanoate
CID 6841216
5-(2-chlorophenyl)-2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-1,3-thiazole-4-carboxylic acid
CID 6841155
methyl 2-[2-[[N'-(6-phenylpyridazin-3-yl)carbamimidoyl]amino]anilino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 6841352
N-(2,4-dichlorophenyl)-6-phenylpyridazine-3-carboxamide
CID 113200683
N-[2-[(2S)-butan-2-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 889834
2-(4-chlorophenyl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 802169
2-[4-[(4-chlorophenyl)sulfanylmethyl]-6-oxo-1H-pyrimidin-2-yl]-1-(2-methoxyphenyl)guanidine
CID 136824253
2-(4-chlorophenyl)sulfanyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19203551

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine?
The IUPAC name of 1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine (CID 6841179) is 1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine.
What is the SMILES notation for 1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine?
The canonical SMILES for 1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine is N#CC(C#N)=C(CSc1ccc(Cl)cc1)Nc1ccccc1N/C(N)=N/c1ccc(-c2ccccc2)nn1.
What is the InChIKey of 1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine?
The InChIKey is LGZBNQCFMBCZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN8S/c29-21-10-12-22(13-11-21)38-18-26(20(16-30)17-31)33-24-8-4-5-9-25(24)34-28(32)35-27-15-14-23(36-37-27)19-6-2-1-3-7-19/h1-15,33H,18H2,(H3,32,34,35,37).
What are the key properties of 1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine?
1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine has a molecular weight of 537.05 g/mol, XLogP of 6.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine is sourced from PubChem (CID 6841179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).