tert-butyl N-[N'-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate

C30H28ClFN4O2S — CID 134228100

IUPACtert-butyl N-[N'-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N/Cc1cnc(-c2cccc(F)c2)c(-c2ccc(Cl)cc2)c1)NSc1ccccc1
InChIInChI=1S/C30H28ClFN4O2S/c1-30(2,3)38-29(37)35-28(36-39-25-10-5-4-6-11-25)34-19-20-16-26(21-12-14-23(31)15-13-21)27(33-18-20)22-8-7-9-24(32)17-22/h4-18H,19H2,1-3H3,(H2,34,35,36,37)
InChIKeyCTWVXFGLQBUQSF-UHFFFAOYSA-N
MW563.10 g/mol
LogP7.89
Rot. Bonds6

About tert-butyl N-[N'-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate

tert-butyl N-[N'-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate (PubChem CID 134228100) has the molecular formula C30H28ClFN4O2S and a molecular weight of 563.10 g/mol. Its IUPAC name is tert-butyl N-[N'-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
PubChem CID134228100
Molecular FormulaC30H28ClFN4O2S
Molecular Weight563.10 g/mol
Exact Mass562.16
IUPAC Nametert-butyl N-[N'-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N/Cc1cnc(-c2cccc(F)c2)c(-c2ccc(Cl)cc2)c1)NSc1ccccc1
InChIInChI=1S/C30H28ClFN4O2S/c1-30(2,3)38-29(37)35-28(36-39-25-10-5-4-6-11-25)34-19-20-16-26(21-12-14-23(31)15-13-21)27(33-18-20)22-8-7-9-24(32)17-22/h4-18H,19H2,1-3H3,(H2,34,35,36,37)
InChIKeyCTWVXFGLQBUQSF-UHFFFAOYSA-N
XLogP7.89
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.10
LogP ≤ 57.89
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

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'-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-N-(furan-3-ylsulfanyl)carbamimidoyl]carbamate
CID 134228076
tert-butyl N-[N-(benzenesulfonyl)-N'-[[6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]carbamimidoyl]carbamate
CID 134227798
2-[[6-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-3-pyridinyl]methyl]-1-phenylsulfanylguanidine
CID 134227618
tert-butyl N-[N-(benzenesulfonyl)-N'-[[4,5-bis(4-chlorophenyl)-2-methoxyphenyl]methyl]carbamimidoyl]carbamate
CID 142418414
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
2-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]acetic acid
CID 131869835
tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate
CID 11121334
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylguanidine
CID 134227830
tert-butyl N-[2-[2-fluoro-4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate
CID 139271244

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate (CID 134228100) is tert-butyl N-[N'-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate is CC(C)(C)OC(=O)N/C(=N/Cc1cnc(-c2cccc(F)c2)c(-c2ccc(Cl)cc2)c1)NSc1ccccc1.
What is the InChIKey of tert-butyl N-[N'-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate?
The InChIKey is CTWVXFGLQBUQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN4O2S/c1-30(2,3)38-29(37)35-28(36-39-25-10-5-4-6-11-25)34-19-20-16-26(21-12-14-23(31)15-13-21)27(33-18-20)22-8-7-9-24(32)17-22/h4-18H,19H2,1-3H3,(H2,34,35,36,37).
What are the key properties of tert-butyl N-[N'-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate?
tert-butyl N-[N'-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate has a molecular weight of 563.10 g/mol, XLogP of 7.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[[5-(4-chlorophenyl)-6-(3-fluorophenyl)-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate is sourced from PubChem (CID 134228100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).