1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)cyclobutane-1-carboxamide

C15H23N3O2S — CID 80599616

IUPAC1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCC(C)(C)c2cccs2)(/C(N)=N/O)C1
InChIInChI=1S/C15H23N3O2S/c1-10-7-15(8-10,12(16)18-20)13(19)17-9-14(2,3)11-5-4-6-21-11/h4-6,10,20H,7-9H2,1-3H3,(H2,16,18)(H,17,19)
InChIKeyPAQRKTJWISXBDL-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.30
Rot. Bonds5

About 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)cyclobutane-1-carboxamide

1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)cyclobutane-1-carboxamide (PubChem CID 80599616) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)cyclobutane-1-carboxamide
PubChem CID80599616
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCC(C)(C)c2cccs2)(/C(N)=N/O)C1
InChIInChI=1S/C15H23N3O2S/c1-10-7-15(8-10,12(16)18-20)13(19)17-9-14(2,3)11-5-4-6-21-11/h4-6,10,20H,7-9H2,1-3H3,(H2,16,18)(H,17,19)
InChIKeyPAQRKTJWISXBDL-UHFFFAOYSA-N
XLogP2.30
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.30
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-amino-N-(2-methyl-2-thiophen-2-ylpropyl)cyclopentane-1-carboxamide;hydrochloride
CID 119325984
4-amino-3-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)oxolane-3-carboxamide
CID 80527386
N-(3,3-dimethylbutyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 104874018
cis-(1R,2S)-2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 124571467
2-(1-aminocyclobutyl)-N-(2-methyl-2-thiophen-2-ylpropyl)acetamide
CID 80527308
4-ethyl-N-(2-methyl-2-thiophen-2-ylpropyl)piperidine-4-carboxamide
CID 80527342
1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide
CID 80592413
1-cyano-N-(2-methyl-2-thiophen-2-ylpropyl)cycloheptane-1-carboxamide
CID 80526850
N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80596836
ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]acetate
CID 78963918
4-amino-2,2-dimethyl-N-(2-methyl-2-thiophen-2-ylpropyl)butanamide
CID 115157160
2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid
CID 82821603

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)cyclobutane-1-carboxamide (CID 80599616) is 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)cyclobutane-1-carboxamide is CC1CC(C(=O)NCC(C)(C)c2cccs2)(/C(N)=N/O)C1.
What is the InChIKey of 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)cyclobutane-1-carboxamide?
The InChIKey is PAQRKTJWISXBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-10-7-15(8-10,12(16)18-20)13(19)17-9-14(2,3)11-5-4-6-21-11/h4-6,10,20H,7-9H2,1-3H3,(H2,16,18)(H,17,19).
What are the key properties of 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)cyclobutane-1-carboxamide?
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)cyclobutane-1-carboxamide has a molecular weight of 309.44 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80599616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).