tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-chlorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C20H30ClN3O4S — CID 139702571

IUPACtert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-chlorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCS/C(N)=N\c1cccc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C20H30ClN3O4S/c1-8-29-16(22)23-14-11-9-10-13(15(14)21)12-24(17(25)27-19(2,3)4)18(26)28-20(5,6)7/h9-11H,8,12H2,1-7H3,(H2,22,23)
InChIKeyLVEUKKFZUQOUTK-UHFFFAOYSA-N
MW444.00 g/mol
LogP5.71
Rot. Bonds4

About tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-chlorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-chlorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 139702571) has the molecular formula C20H30ClN3O4S and a molecular weight of 444.00 g/mol. Its IUPAC name is tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-chlorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-chlorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID139702571
Molecular FormulaC20H30ClN3O4S
Molecular Weight444.00 g/mol
Exact Mass443.16
IUPAC Nametert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-chlorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCS/C(N)=N\c1cccc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C20H30ClN3O4S/c1-8-29-16(22)23-14-11-9-10-13(15(14)21)12-24(17(25)27-19(2,3)4)18(26)28-20(5,6)7/h9-11H,8,12H2,1-7H3,(H2,22,23)
InChIKeyLVEUKKFZUQOUTK-UHFFFAOYSA-N
XLogP5.71
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.00
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-methylphenyl]methyl]carbamate
CID 139702561
tert-butyl N-[(3-amino-2-methoxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22981263
tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 177190571
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884
tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172798732
tert-butyl N-(2-aminoethyl)-N-[(3-chlorophenyl)methyl]carbamate
CID 25209338
ethyl N'-(2-propan-2-ylphenyl)carbamimidothioate
CID 10537022
[2-[[2-amino-6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate
CID 169080865
tert-butyl N-acetyl-N-[(2,4-dichloropyrimidin-5-yl)methyl]carbamate
CID 176910571
tert-butyl N-[(3-bromo-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118318074
tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
tert-butyl N-[[5-(carbamothioylamino)-2-fluorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22981230

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-chlorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-chlorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 139702571) is tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-chlorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-chlorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-chlorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCS/C(N)=N\c1cccc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1Cl.
What is the InChIKey of tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-chlorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is LVEUKKFZUQOUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O4S/c1-8-29-16(22)23-14-11-9-10-13(15(14)21)12-24(17(25)27-19(2,3)4)18(26)28-20(5,6)7/h9-11H,8,12H2,1-7H3,(H2,22,23).
What are the key properties of tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-chlorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-chlorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 444.00 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-chlorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 139702571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).