N-[(3-ethylthiophen-2-yl)methyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide

C12H17N3O2S — CID 80593591

IUPACN-[(3-ethylthiophen-2-yl)methyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
SMILESCCc1ccsc1CNC(=O)C1(/C(N)=N/O)CC1
InChIInChI=1S/C12H17N3O2S/c1-2-8-3-6-18-9(8)7-14-11(16)12(4-5-12)10(13)15-17/h3,6,17H,2,4-5,7H2,1H3,(H2,13,15)(H,14,16)
InChIKeyXAQBMIWBUHZZJC-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.45
Rot. Bonds5

About N-[(3-ethylthiophen-2-yl)methyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide

N-[(3-ethylthiophen-2-yl)methyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide (PubChem CID 80593591) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-[(3-ethylthiophen-2-yl)methyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-ethylthiophen-2-yl)methyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
PubChem CID80593591
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-[(3-ethylthiophen-2-yl)methyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
SMILESCCc1ccsc1CNC(=O)C1(/C(N)=N/O)CC1
InChIInChI=1S/C12H17N3O2S/c1-2-8-3-6-18-9(8)7-14-11(16)12(4-5-12)10(13)15-17/h3,6,17H,2,4-5,7H2,1H3,(H2,13,15)(H,14,16)
InChIKeyXAQBMIWBUHZZJC-UHFFFAOYSA-N
XLogP1.45
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.45
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

1-carbamothioyl-N-[(3-ethylthiophen-2-yl)methyl]cyclopropane-1-carboxamide
CID 80590985
N-[(2,5-difluorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80594714
1-(N'-hydroxycarbamimidoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 80596720
1-ethyl-3-[(3-ethylthiophen-2-yl)methyl]urea
CID 115686537
1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide
CID 76993739
1-(N'-hydroxycarbamimidoyl)-N-[(5-methylpyrazin-2-yl)methyl]cyclopropane-1-carboxamide
CID 80597501
1-amino-3-ethoxy-N-[(3-ethylthiophen-2-yl)methyl]-2,2-dimethylcyclobutane-1-carboxamide
CID 114829608
N-[(4-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919837
2-[1-(aminomethyl)cyclobutyl]-N-[(3-ethylthiophen-2-yl)methyl]acetamide
CID 81169154
N-(2-ethylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80591274
1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxamide
CID 76921463
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 106303954

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethylthiophen-2-yl)methyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[(3-ethylthiophen-2-yl)methyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide (CID 80593591) is N-[(3-ethylthiophen-2-yl)methyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(3-ethylthiophen-2-yl)methyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[(3-ethylthiophen-2-yl)methyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide is CCc1ccsc1CNC(=O)C1(/C(N)=N/O)CC1.
What is the InChIKey of N-[(3-ethylthiophen-2-yl)methyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
The InChIKey is XAQBMIWBUHZZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-2-8-3-6-18-9(8)7-14-11(16)12(4-5-12)10(13)15-17/h3,6,17H,2,4-5,7H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of N-[(3-ethylthiophen-2-yl)methyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide?
N-[(3-ethylthiophen-2-yl)methyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide has a molecular weight of 267.35 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethylthiophen-2-yl)methyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 80593591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).