methyl N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide

C20H27IN4O2S — CID 111372484

IUPACmethyl N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCCSc1ccccc1.I
InChIInChI=1S/C20H26N4O2S.HI/c1-3-21-19(22-13-14-27-18-7-5-4-6-8-18)23-15-16-9-11-17(12-10-16)24-20(25)26-2;/h4-12H,3,13-15H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyBSZIBZRPYYDIJY-UHFFFAOYSA-N
MW514.43 g/mol
LogP4.33
Rot. Bonds8

About methyl N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide

methyl N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide (PubChem CID 111372484) has the molecular formula C20H27IN4O2S and a molecular weight of 514.43 g/mol. Its IUPAC name is methyl N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide.

Molecular Properties

Compound Namemethyl N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
PubChem CID111372484
Molecular FormulaC20H27IN4O2S
Molecular Weight514.43 g/mol
Exact Mass514.09
IUPAC Namemethyl N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCCSc1ccccc1.I
InChIInChI=1S/C20H26N4O2S.HI/c1-3-21-19(22-13-14-27-18-7-5-4-6-8-18)23-15-16-9-11-17(12-10-16)24-20(25)26-2;/h4-12H,3,13-15H2,1-2H3,(H,24,25)(H2,21,22,23);1H
InChIKeyBSZIBZRPYYDIJY-UHFFFAOYSA-N
XLogP4.33
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.43
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111372422
methyl N-[4-[[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111402761
methyl N-[4-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111161316
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373744
methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111885637
methyl N-[4-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 110966331
1-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372646
methyl N-[4-[[[[2-[di(propan-2-yl)amino]ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate
CID 111248817
methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 110970080
1-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372647
5-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]furan-2-carboxamide
CID 111908621
methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate
CID 110970081

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The IUPAC name of methyl N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide (CID 111372484) is methyl N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide.
What is the SMILES notation for methyl N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The canonical SMILES for methyl N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide is CCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCCSc1ccccc1.I.
What is the InChIKey of methyl N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
The InChIKey is BSZIBZRPYYDIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S.HI/c1-3-21-19(22-13-14-27-18-7-5-4-6-8-18)23-15-16-9-11-17(12-10-16)24-20(25)26-2;/h4-12H,3,13-15H2,1-2H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of methyl N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide?
methyl N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide has a molecular weight of 514.43 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide is sourced from PubChem (CID 111372484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).