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

C30H29ClN4O2S — CID 134227688

IUPACtert-butyl N-[N'-[[6-(4-chlorophenyl)-5-phenyl-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N/Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccccc2)c1)NSc1ccccc1
InChIInChI=1S/C30H29ClN4O2S/c1-30(2,3)37-29(36)34-28(35-38-25-12-8-5-9-13-25)33-20-21-18-26(22-10-6-4-7-11-22)27(32-19-21)23-14-16-24(31)17-15-23/h4-19H,20H2,1-3H3,(H2,33,34,35,36)
InChIKeyRPTQWIZFCMHFSG-UHFFFAOYSA-N
MW545.11 g/mol
LogP7.75
Rot. Bonds6

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

tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-phenyl-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate (PubChem CID 134227688) has the molecular formula C30H29ClN4O2S and a molecular weight of 545.11 g/mol. Its IUPAC name is tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-phenyl-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[[6-(4-chlorophenyl)-5-phenyl-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
PubChem CID134227688
Molecular FormulaC30H29ClN4O2S
Molecular Weight545.11 g/mol
Exact Mass544.17
IUPAC Nametert-butyl N-[N'-[[6-(4-chlorophenyl)-5-phenyl-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)N/C(=N/Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccccc2)c1)NSc1ccccc1
InChIInChI=1S/C30H29ClN4O2S/c1-30(2,3)37-29(36)34-28(35-38-25-12-8-5-9-13-25)33-20-21-18-26(22-10-6-4-7-11-22)27(32-19-21)23-14-16-24(31)17-15-23/h4-19H,20H2,1-3H3,(H2,33,34,35,36)
InChIKeyRPTQWIZFCMHFSG-UHFFFAOYSA-N
XLogP7.75
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.11
LogP ≤ 57.75
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-[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'-[[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
2-[[5,6-bis(4-chlorophenyl)-3-pyridinyl]methyl]-1-(1-methylpyrazol-4-yl)sulfanylguanidine
CID 134228153
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
1-(benzenesulfonyl)-2-[[5-(4-chlorophenyl)-6-(4-hydroxyphenyl)-3-pyridinyl]methyl]guanidine
CID 137313426
1-(benzenesulfonyl)-2-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]guanidine
CID 134228127
tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate
CID 11121334

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-phenyl-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-phenyl-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate (CID 134227688) is tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-phenyl-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-phenyl-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-phenyl-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate is CC(C)(C)OC(=O)N/C(=N/Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccccc2)c1)NSc1ccccc1.
What is the InChIKey of tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-phenyl-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate?
The InChIKey is RPTQWIZFCMHFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O2S/c1-30(2,3)37-29(36)34-28(35-38-25-12-8-5-9-13-25)33-20-21-18-26(22-10-6-4-7-11-22)27(32-19-21)23-14-16-24(31)17-15-23/h4-19H,20H2,1-3H3,(H2,33,34,35,36).
What are the key properties of tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-phenyl-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate?
tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-phenyl-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate has a molecular weight of 545.11 g/mol, XLogP of 7.75, 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'-[[6-(4-chlorophenyl)-5-phenyl-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate is sourced from PubChem (CID 134227688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).