N-[(5-chlorothiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide

C12H18ClN3O2S — CID 76926115

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide
SMILESCCCC(C(=O)N(C)Cc1ccc(Cl)s1)C(N)=NO
InChIInChI=1S/C12H18ClN3O2S/c1-3-4-9(11(14)15-18)12(17)16(2)7-8-5-6-10(13)19-8/h5-6,9,18H,3-4,7H2,1-2H3,(H2,14,15)
InChIKeyFMENIHGSCHCMKK-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.52
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide

N-[(5-chlorothiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide (PubChem CID 76926115) has the molecular formula C12H18ClN3O2S and a molecular weight of 303.81 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide
PubChem CID76926115
Molecular FormulaC12H18ClN3O2S
Molecular Weight303.81 g/mol
Exact Mass303.08
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide
SMILESCCCC(C(=O)N(C)Cc1ccc(Cl)s1)C(N)=NO
InChIInChI=1S/C12H18ClN3O2S/c1-3-4-9(11(14)15-18)12(17)16(2)7-8-5-6-10(13)19-8/h5-6,9,18H,3-4,7H2,1-2H3,(H2,14,15)
InChIKeyFMENIHGSCHCMKK-UHFFFAOYSA-N
XLogP2.52
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.52
H-Bond Donors ≤ 52
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

(2S)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylhexanamide
CID 93367881
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpropanamide
CID 60937566
(2R)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpropanamide
CID 78973111
N-[(2-bromophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide
CID 76925817
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethylpentanamide
CID 54869576
(2R)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethylbutanamide
CID 79013221
ethyl 2-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-3,3-dimethylbutanoate
CID 116537844
N-[(5-chlorothiophen-2-yl)methyl]-N,2-dimethyl-3-(methylamino)propanamide
CID 79196449
2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1H-pyrazol-4-ylmethyl)pentanamide
CID 77016021
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methoxy-N-methylpropanamide
CID 81083115
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-5-methoxy-N-methylpentanamide
CID 81083116
N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-ynamide
CID 130639217

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide (CID 76926115) is N-[(5-chlorothiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide is CCCC(C(=O)N(C)Cc1ccc(Cl)s1)C(N)=NO.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide?
The InChIKey is FMENIHGSCHCMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2S/c1-3-4-9(11(14)15-18)12(17)16(2)7-8-5-6-10(13)19-8/h5-6,9,18H,3-4,7H2,1-2H3,(H2,14,15).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide?
N-[(5-chlorothiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide has a molecular weight of 303.81 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide is sourced from PubChem (CID 76926115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).