tert-butyl N-[N'-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-N-(furan-3-ylsulfanyl)carbamimidoyl]carbamate

C28H26Cl2N4O3S — CID 134228076

IUPACtert-butyl N-[N'-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-N-(furan-3-ylsulfanyl)carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N/Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NSc1ccoc1
InChIInChI=1S/C28H26Cl2N4O3S/c1-28(2,3)37-27(35)33-26(34-38-23-12-13-36-17-23)32-16-18-14-24(19-4-8-21(29)9-5-19)25(31-15-18)20-6-10-22(30)11-7-20/h4-15,17H,16H2,1-3H3,(H2,32,33,34,35)
InChIKeyGUHBMECOIYUTEL-UHFFFAOYSA-N
MW569.51 g/mol
LogP7.99
Rot. Bonds6

About tert-butyl N-[N'-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-N-(furan-3-ylsulfanyl)carbamimidoyl]carbamate

tert-butyl N-[N'-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-N-(furan-3-ylsulfanyl)carbamimidoyl]carbamate (PubChem CID 134228076) has the molecular formula C28H26Cl2N4O3S and a molecular weight of 569.51 g/mol. Its IUPAC name is tert-butyl N-[N'-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-N-(furan-3-ylsulfanyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-N-(furan-3-ylsulfanyl)carbamimidoyl]carbamate
PubChem CID134228076
Molecular FormulaC28H26Cl2N4O3S
Molecular Weight569.51 g/mol
Exact Mass568.11
IUPAC Nametert-butyl N-[N'-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-N-(furan-3-ylsulfanyl)carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N/Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NSc1ccoc1
InChIInChI=1S/C28H26Cl2N4O3S/c1-28(2,3)37-27(35)33-26(34-38-23-12-13-36-17-23)32-16-18-14-24(19-4-8-21(29)9-5-19)25(31-15-18)20-6-10-22(30)11-7-20/h4-15,17H,16H2,1-3H3,(H2,32,33,34,35)
InChIKeyGUHBMECOIYUTEL-UHFFFAOYSA-N
XLogP7.99
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.51
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze tert-butyl N-[N'-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-N-(furan-3-ylsulfanyl)carbamimidoyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-phenyl-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
CID 134227688
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
tert-butyl N-[N-(benzenesulfonyl)-N'-[[6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate
CID 134227798
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfanylguanidine
CID 134228153
2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine
CID 134227618
tert-butyl N-(benzenesulfonyl)-N-[N'-[[5-(2-chlorophenyl)-6-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate
CID 138677928
tert-butyl N-[[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]methyl]carbamate
CID 121449320
tert-butyl N-[N-(benzenesulfonyl)-N'-[[4,5-bis(4-chlorophenyl)-2-methoxyphenyl]methyl]carbamimidoyl]carbamate
CID 142418414
tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 20647377
1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine
CID 137313426
tert-butyl N-[N'-[[4-(4-tert-butylphenyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 71513150

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-N-(furan-3-ylsulfanyl)carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-N-(furan-3-ylsulfanyl)carbamimidoyl]carbamate (CID 134228076) is tert-butyl N-[N'-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-N-(furan-3-ylsulfanyl)carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-N-(furan-3-ylsulfanyl)carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-N-(furan-3-ylsulfanyl)carbamimidoyl]carbamate is CC(C)(C)OC(=O)N/C(=N/Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1)NSc1ccoc1.
What is the InChIKey of tert-butyl N-[N'-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-N-(furan-3-ylsulfanyl)carbamimidoyl]carbamate?
The InChIKey is GUHBMECOIYUTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O3S/c1-28(2,3)37-27(35)33-26(34-38-23-12-13-36-17-23)32-16-18-14-24(19-4-8-21(29)9-5-19)25(31-15-18)20-6-10-22(30)11-7-20/h4-15,17H,16H2,1-3H3,(H2,32,33,34,35).
What are the key properties of tert-butyl N-[N'-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-N-(furan-3-ylsulfanyl)carbamimidoyl]carbamate?
tert-butyl N-[N'-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-N-(furan-3-ylsulfanyl)carbamimidoyl]carbamate has a molecular weight of 569.51 g/mol, XLogP of 7.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-N-(furan-3-ylsulfanyl)carbamimidoyl]carbamate is sourced from PubChem (CID 134228076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).