N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide

C15H23N3O2S — CID 77061712

IUPACN-[(4,5-dimethylthiophen-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
SMILESCc1cc(CNC(=O)C2(C(N)=NO)CCCCC2)sc1C
InChIInChI=1S/C15H23N3O2S/c1-10-8-12(21-11(10)2)9-17-14(19)15(13(16)18-20)6-4-3-5-7-15/h8,20H,3-7,9H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyAEBSPEOVZKKDKK-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.68
Rot. Bonds4

About N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide

N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide (PubChem CID 77061712) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(4,5-dimethylthiophen-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
PubChem CID77061712
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC NameN-[(4,5-dimethylthiophen-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
SMILESCc1cc(CNC(=O)C2(C(N)=NO)CCCCC2)sc1C
InChIInChI=1S/C15H23N3O2S/c1-10-8-12(21-11(10)2)9-17-14(19)15(13(16)18-20)6-4-3-5-7-15/h8,20H,3-7,9H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyAEBSPEOVZKKDKK-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide
CID 76932956
1-(N'-hydroxycarbamimidoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxamide
CID 76921358
N-[(5-bromothiophen-2-yl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80594461
1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxamide
CID 76921463
1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]cycloheptane-1-carboxamide
CID 76993739
1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(3-methyl-4-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 114701583
N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920758
1-(N'-hydroxycarbamimidoyl)-N-[(6-methyl-3-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 76980113
N-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76919332
1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(5-methylfuran-2-yl)methyl]cyclobutane-1-carboxamide
CID 80597123
1-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide
CID 106421900
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 106375738

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide (CID 77061712) is N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide is Cc1cc(CNC(=O)C2(C(N)=NO)CCCCC2)sc1C.
What is the InChIKey of N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide?
The InChIKey is AEBSPEOVZKKDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-10-8-12(21-11(10)2)9-17-14(19)15(13(16)18-20)6-4-3-5-7-15/h8,20H,3-7,9H2,1-2H3,(H2,16,18)(H,17,19).
What are the key properties of N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide?
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide has a molecular weight of 309.44 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 77061712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).