tert-butyl N-[2-[[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

C17H35IN4O3S — CID 111690097

IUPACtert-butyl N-[2-[[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC1(SC)CCOCC1)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C17H34N4O3S.HI/c1-6-18-14(19-9-10-20-15(22)24-16(2,3)4)21-13-17(25-5)7-11-23-12-8-17;/h6-13H2,1-5H3,(H,20,22)(H2,18,19,21);1H
InChIKeyPOXFLQMYSTYFMK-UHFFFAOYSA-N
MW502.46 g/mol
LogP2.60
Rot. Bonds7

About tert-butyl N-[2-[[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111690097) has the molecular formula C17H35IN4O3S and a molecular weight of 502.46 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111690097
Molecular FormulaC17H35IN4O3S
Molecular Weight502.46 g/mol
Exact Mass502.15
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCN/C(=N\CC1(SC)CCOCC1)NCCNC(=O)OC(C)(C)C.I
InChIInChI=1S/C17H34N4O3S.HI/c1-6-18-14(19-9-10-20-15(22)24-16(2,3)4)21-13-17(25-5)7-11-23-12-8-17;/h6-13H2,1-5H3,(H,20,22)(H2,18,19,21);1H
InChIKeyPOXFLQMYSTYFMK-UHFFFAOYSA-N
XLogP2.60
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze tert-butyl N-[2-[[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide with MolForge

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Related Compounds

1-ethyl-3-(3-methylbutyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111494941
tert-butyl N-[2-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111999128
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513373
tert-butyl N-[2-[[N'-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885674
1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495191
tert-butyl N-[3-[[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886750
tert-butyl N-[2-[[N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885183
tert-butyl N-[2-[[N-ethyl-N'-[2-(ethylamino)-2-oxoethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884002
tert-butyl N-[3-[[N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886507
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515153
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111512443
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111826353

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111690097) is tert-butyl N-[2-[[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCN/C(=N\CC1(SC)CCOCC1)NCCNC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is POXFLQMYSTYFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O3S.HI/c1-6-18-14(19-9-10-20-15(22)24-16(2,3)4)21-13-17(25-5)7-11-23-12-8-17;/h6-13H2,1-5H3,(H,20,22)(H2,18,19,21);1H.
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 502.46 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111690097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).