N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide

C15H23N3O2S — CID 80598884

IUPACN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
SMILESCc1cc(C(C)NC(=O)C2(/C(N)=N/O)CC(C)C2)c(C)s1
InChIInChI=1S/C15H23N3O2S/c1-8-6-15(7-8,13(16)18-20)14(19)17-10(3)12-5-9(2)21-11(12)4/h5,8,10,20H,6-7H2,1-4H3,(H2,16,18)(H,17,19)
InChIKeyWYBFTHQEWDPOGK-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.70
Rot. Bonds4

About N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide

N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide (PubChem CID 80598884) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
PubChem CID80598884
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
SMILESCc1cc(C(C)NC(=O)C2(/C(N)=N/O)CC(C)C2)c(C)s1
InChIInChI=1S/C15H23N3O2S/c1-8-6-15(7-8,13(16)18-20)14(19)17-10(3)12-5-9(2)21-11(12)4/h5,8,10,20H,6-7H2,1-4H3,(H2,16,18)(H,17,19)
InChIKeyWYBFTHQEWDPOGK-UHFFFAOYSA-N
XLogP2.70
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.70
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-[1-(2,5-dimethylthiophen-3-yl)ethyl]cyclobutanecarboxamide
CID 42957019
N-[3-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-oxopropyl]cyclopentanecarboxamide
CID 32323291
N-[3-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-oxopropyl]cyclopentanecarboxamide
CID 32323294
(3Z)-3-amino-3-hydroxyimino-N-(1-thiophen-2-ylethyl)propanamide
CID 43534491
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]piperidine-3-carboxamide
CID 43696619
6-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]hexanamide
CID 43696633
3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]propanamide
CID 43696639
N-[3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-oxopropyl]cyclopentanecarboxamide
CID 47028931
N-butan-2-yl-3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]propanamide
CID 54900811
3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-N,N-diethylpropanamide
CID 54935862
N-butan-2-yl-3-[(2,5-dimethylthiophen-3-yl)methylamino]propanamide
CID 54977224
2-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylthiophen-2-yl)methyl]butanamide
CID 55029669

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide (CID 80598884) is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide is Cc1cc(C(C)NC(=O)C2(/C(N)=N/O)CC(C)C2)c(C)s1.
What is the InChIKey of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide?
The InChIKey is WYBFTHQEWDPOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-8-6-15(7-8,13(16)18-20)14(19)17-10(3)12-5-9(2)21-11(12)4/h5,8,10,20H,6-7H2,1-4H3,(H2,16,18)(H,17,19).
What are the key properties of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide?
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide has a molecular weight of 309.44 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80598884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).