tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

C14H23BrN4O2S — CID 111883485

IUPACtert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccc(Br)s1
InChIInChI=1S/C14H23BrN4O2S/c1-14(2,3)21-13(20)18-8-7-17-12(16-4)19-9-10-5-6-11(15)22-10/h5-6H,7-9H2,1-4H3,(H,18,20)(H2,16,17,19)
InChIKeyHREOAHZWTAGBIQ-UHFFFAOYSA-N
MW391.34 g/mol
LogP2.70
Rot. Bonds5

About tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (PubChem CID 111883485) has the molecular formula C14H23BrN4O2S and a molecular weight of 391.34 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
PubChem CID111883485
Molecular FormulaC14H23BrN4O2S
Molecular Weight391.34 g/mol
Exact Mass390.07
IUPAC Nametert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccc(Br)s1
InChIInChI=1S/C14H23BrN4O2S/c1-14(2,3)21-13(20)18-8-7-17-12(16-4)19-9-10-5-6-11(15)22-10/h5-6H,7-9H2,1-4H3,(H,18,20)(H2,16,17,19)
InChIKeyHREOAHZWTAGBIQ-UHFFFAOYSA-N
XLogP2.70
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 52.70
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'}

Analyze tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate 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-[2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884975
tert-butyl N-[3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887048
tert-butyl N-[4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutyl]carbamate
CID 55590483
tert-butyl N-[2-[[N-[(3-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883466
tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111233545
1-[(5-bromothiophen-2-yl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975673
tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111233544
tert-butyl N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110971226
tert-butyl N-[2-[[N-[(3-bromo-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885263
tert-butyl N-[2-[[N-[[4-(methoxycarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111885257
tert-butyl N-[2-[[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883831
tert-butyl N-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (CID 111883485) is tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is C/N=C(\NCCNC(=O)OC(C)(C)C)NCc1ccc(Br)s1.
What is the InChIKey of tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The InChIKey is HREOAHZWTAGBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O2S/c1-14(2,3)21-13(20)18-8-7-17-12(16-4)19-9-10-5-6-11(15)22-10/h5-6H,7-9H2,1-4H3,(H,18,20)(H2,16,17,19).
What are the key properties of tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate has a molecular weight of 391.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111883485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).