2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfanylguanidine

C23H20Cl2N6S — CID 134228153

IUPAC2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfanylguanidine
SMILESCn1cc(SN/C(N)=N/Cc2cnc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c2)cn1
InChIInChI=1S/C23H20Cl2N6S/c1-31-14-20(13-29-31)32-30-23(26)28-12-15-10-21(16-2-6-18(24)7-3-16)22(27-11-15)17-4-8-19(25)9-5-17/h2-11,13-14H,12H2,1H3,(H3,26,28,30)
InChIKeyHZFMWHRIUQAXHC-UHFFFAOYSA-N
MW483.43 g/mol
LogP5.57
Rot. Bonds6

About 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfanylguanidine

2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfanylguanidine (PubChem CID 134228153) has the molecular formula C23H20Cl2N6S and a molecular weight of 483.43 g/mol. Its IUPAC name is 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfanylguanidine.

Molecular Properties

Compound Name2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfanylguanidine
PubChem CID134228153
Molecular FormulaC23H20Cl2N6S
Molecular Weight483.43 g/mol
Exact Mass482.08
IUPAC Name2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfanylguanidine
SMILESCn1cc(SN/C(N)=N/Cc2cnc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c2)cn1
InChIInChI=1S/C23H20Cl2N6S/c1-31-14-20(13-29-31)32-30-23(26)28-12-15-10-21(16-2-6-18(24)7-3-16)22(27-11-15)17-4-8-19(25)9-5-17/h2-11,13-14H,12H2,1H3,(H3,26,28,30)
InChIKeyHZFMWHRIUQAXHC-UHFFFAOYSA-N
XLogP5.57
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.43
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine
CID 134227618
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-cyclopentylsulfonylguanidine
CID 134227711
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylguanidine
CID 134227830
tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-phenyl-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
CID 134227688
1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine
CID 137313426
1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]guanidine
CID 134227610
1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]guanidine
CID 134228127
tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
CID 134227703
tert-butyl N-[N'-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
CID 134228100
1-(benzenesulfonyl)-2-[[6-phenyl-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]guanidine
CID 134227859
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111081499
5,6-bis(4-chlorophenyl)pyridin-3-amine
CID 174766638

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfanylguanidine?
The IUPAC name of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfanylguanidine (CID 134228153) is 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfanylguanidine.
What is the SMILES notation for 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfanylguanidine?
The canonical SMILES for 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfanylguanidine is Cn1cc(SN/C(N)=N/Cc2cnc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c2)cn1.
What is the InChIKey of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfanylguanidine?
The InChIKey is HZFMWHRIUQAXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6S/c1-31-14-20(13-29-31)32-30-23(26)28-12-15-10-21(16-2-6-18(24)7-3-16)22(27-11-15)17-4-8-19(25)9-5-17/h2-11,13-14H,12H2,1H3,(H3,26,28,30).
What are the key properties of 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfanylguanidine?
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfanylguanidine has a molecular weight of 483.43 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfanylguanidine is sourced from PubChem (CID 134228153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).