N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide

C14H24N4O2S — CID 111628008

IUPACN-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
SMILESC/N=C(\NCCCCSC)NCCNC(=O)c1ccco1
InChIInChI=1S/C14H24N4O2S/c1-15-14(17-7-3-4-11-21-2)18-9-8-16-13(19)12-6-5-10-20-12/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,16,19)(H2,15,17,18)
InChIKeyVSNPFSSOLZPJNP-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.32
Rot. Bonds9

About N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide

N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide (PubChem CID 111628008) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
PubChem CID111628008
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC NameN-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
SMILESC/N=C(\NCCCCSC)NCCNC(=O)c1ccco1
InChIInChI=1S/C14H24N4O2S/c1-15-14(17-7-3-4-11-21-2)18-9-8-16-13(19)12-6-5-10-20-12/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,16,19)(H2,15,17,18)
InChIKeyVSNPFSSOLZPJNP-UHFFFAOYSA-N
XLogP1.32
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.32
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

N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]furan-2-carboxamide
CID 111225967
tert-butyl N-[3-[[N-[2-(furan-2-carbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887057
N-[10-(furan-2-carbonylamino)decyl]furan-2-carboxamide
CID 3147438
N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111549210
N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111356954
N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111349578
N-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111390013
N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111607009
N-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111386974
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
N-[2-[[N-(2,3-diphenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 109389519
N-[2-[[N-(2-ethylhexyl)-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111127733

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide (CID 111628008) is N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide is C/N=C(\NCCCCSC)NCCNC(=O)c1ccco1.
What is the InChIKey of N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide?
The InChIKey is VSNPFSSOLZPJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-15-14(17-7-3-4-11-21-2)18-9-8-16-13(19)12-6-5-10-20-12/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,16,19)(H2,15,17,18).
What are the key properties of N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide?
N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide has a molecular weight of 312.44 g/mol, XLogP of 1.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 111628008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).