tert-butyl N-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate

C17H30N4O2S — CID 111885899

IUPACtert-butyl N-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H30N4O2S/c1-6-18-15(21-12-14-9-8-13(2)24-14)19-10-7-11-20-16(22)23-17(3,4)5/h8-9H,6-7,10-12H2,1-5H3,(H,20,22)(H2,18,19,21)
InChIKeyCCBVFHHWGCDMSA-UHFFFAOYSA-N
MW354.52 g/mol
LogP3.03
Rot. Bonds7

About tert-butyl N-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate (PubChem CID 111885899) has the molecular formula C17H30N4O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate
PubChem CID111885899
Molecular FormulaC17H30N4O2S
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC Nametert-butyl N-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H30N4O2S/c1-6-18-15(21-12-14-9-8-13(2)24-14)19-10-7-11-20-16(22)23-17(3,4)5/h8-9H,6-7,10-12H2,1-5H3,(H,20,22)(H2,18,19,21)
InChIKeyCCBVFHHWGCDMSA-UHFFFAOYSA-N
XLogP3.03
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.03
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'}

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Related Compounds

tert-butyl N-[3-[[N'-[(4-bromothiophen-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886674
tert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate
CID 111887439
tert-butyl N-[3-[[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886649
1-(2-cyclopropylethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111604695
tert-butyl N-[3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111843349
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898430
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111693170
tert-butyl N-[3-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111873703
propan-2-yl 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111897504
tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886010
tert-butyl N-[3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111854569
1-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110979472

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate (CID 111885899) is tert-butyl N-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate is CCN/C(=N\Cc1ccc(C)s1)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate?
The InChIKey is CCBVFHHWGCDMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S/c1-6-18-15(21-12-14-9-8-13(2)24-14)19-10-7-11-20-16(22)23-17(3,4)5/h8-9H,6-7,10-12H2,1-5H3,(H,20,22)(H2,18,19,21).
What are the key properties of tert-butyl N-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate has a molecular weight of 354.52 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111885899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).