N-[2-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide

C12H16ClN3O2S — CID 106041309

IUPACN-[2-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)NCCc2ccc(Cl)s2)CCC1
InChIInChI=1S/C12H16ClN3O2S/c13-9-3-2-8(19-9)4-7-15-11(17)12(5-1-6-12)10(14)16-18/h2-3,18H,1,4-7H2,(H2,14,16)(H,15,17)
InChIKeyHEXYAMVFSWNCJX-UHFFFAOYSA-N
MW301.80 g/mol
LogP1.98
Rot. Bonds5

About N-[2-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide

N-[2-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide (PubChem CID 106041309) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is N-[2-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
PubChem CID106041309
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC NameN-[2-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)NCCc2ccc(Cl)s2)CCC1
InChIInChI=1S/C12H16ClN3O2S/c13-9-3-2-8(19-9)4-7-15-11(17)12(5-1-6-12)10(14)16-18/h2-3,18H,1,4-7H2,(H2,14,16)(H,15,17)
InChIKeyHEXYAMVFSWNCJX-UHFFFAOYSA-N
XLogP1.98
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 77033295
(3E)-3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-hydroxyiminopropanamide
CID 106041277
1-(aminomethyl)-N-[2-(5-chlorothiophen-2-yl)ethyl]cycloheptane-1-carboxamide
CID 106047919
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438324
N-[(5-bromothiophen-2-yl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80594461
1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide
CID 80593805
N-[2-(furan-2-yl)ethyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76921509
1-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide
CID 76932956
1-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-methylcyclohexane-1-carboxamide
CID 103809476
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111536745
N-[(2-chlorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80591093
1-(N'-hydroxycarbamimidoyl)-N-[2-(1,3-thiazol-4-yl)ethyl]cyclopentane-1-carboxamide
CID 77020373

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide (CID 106041309) is N-[2-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide.
What is the SMILES notation for N-[2-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The canonical SMILES for N-[2-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide is N/C(=N/O)C1(C(=O)NCCc2ccc(Cl)s2)CCC1.
What is the InChIKey of N-[2-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
The InChIKey is HEXYAMVFSWNCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S/c13-9-3-2-8(19-9)4-7-15-11(17)12(5-1-6-12)10(14)16-18/h2-3,18H,1,4-7H2,(H2,14,16)(H,15,17).
What are the key properties of N-[2-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide?
N-[2-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide has a molecular weight of 301.80 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chlorothiophen-2-yl)ethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 106041309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).