tert-butyl N-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

C18H34IN5O2S — CID 111887508

IUPACtert-butyl N-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(c1cccs1)N(C)C.I
InChIInChI=1S/C18H33N5O2S.HI/c1-18(2,3)25-17(24)21-11-8-10-20-16(19-4)22-13-14(23(5)6)15-9-7-12-26-15;/h7,9,12,14H,8,10-11,13H2,1-6H3,(H,21,24)(H2,19,20,22);1H
InChIKeyPJLDWCRJYPZYJD-UHFFFAOYSA-N
MW511.47 g/mol
LogP3.05
Rot. Bonds8

About tert-butyl N-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (PubChem CID 111887508) has the molecular formula C18H34IN5O2S and a molecular weight of 511.47 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
PubChem CID111887508
Molecular FormulaC18H34IN5O2S
Molecular Weight511.47 g/mol
Exact Mass511.15
IUPAC Nametert-butyl N-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(c1cccs1)N(C)C.I
InChIInChI=1S/C18H33N5O2S.HI/c1-18(2,3)25-17(24)21-11-8-10-20-16(19-4)22-13-14(23(5)6)15-9-7-12-26-15;/h7,9,12,14H,8,10-11,13H2,1-6H3,(H,21,24)(H2,19,20,22);1H
InChIKeyPJLDWCRJYPZYJD-UHFFFAOYSA-N
XLogP3.05
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.47
LogP ≤ 53.05
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-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886826
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886545
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886094
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626065
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111709512
tert-butyl N-[3-[[N'-methyl-N-[2-(N-methylanilino)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111885868
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111248120
tert-butyl 3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465730
1-[2-(2-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide
CID 111883240
tert-butyl N-[2-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111581497
methyl 2-methyl-3-[[N'-methyl-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111887494
tert-butyl N-[2-[[N-[2-(dimethylamino)-3-phenylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884968

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide (CID 111887508) is tert-butyl N-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCC(c1cccs1)N(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
The InChIKey is PJLDWCRJYPZYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O2S.HI/c1-18(2,3)25-17(24)21-11-8-10-20-16(19-4)22-13-14(23(5)6)15-9-7-12-26-15;/h7,9,12,14H,8,10-11,13H2,1-6H3,(H,21,24)(H2,19,20,22);1H.
What are the key properties of tert-butyl N-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide?
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide has a molecular weight of 511.47 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111887508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).