2-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide

C11H18N4O2S — CID 77009567

IUPAC2-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide
SMILESCCC(C(=O)N(C)Cc1scnc1C)C(N)=NO
InChIInChI=1S/C11H18N4O2S/c1-4-8(10(12)14-17)11(16)15(3)5-9-7(2)13-6-18-9/h6,8,17H,4-5H2,1-3H3,(H2,12,14)
InChIKeyAGNTYXNSGRCBHM-UHFFFAOYSA-N
MW270.36 g/mol
LogP1.18
Rot. Bonds5

About 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide

2-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide (PubChem CID 77009567) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide
PubChem CID77009567
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide
SMILESCCC(C(=O)N(C)Cc1scnc1C)C(N)=NO
InChIInChI=1S/C11H18N4O2S/c1-4-8(10(12)14-17)11(16)15(3)5-9-7(2)13-6-18-9/h6,8,17H,4-5H2,1-3H3,(H2,12,14)
InChIKeyAGNTYXNSGRCBHM-UHFFFAOYSA-N
XLogP1.18
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-amino-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 63837959
2-amino-N,3,3-trimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 77009506
N,3-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-sulfanylbutanamide
CID 107030171
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63821575
2-amino-N-methyl-2-(4-methylphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 106151711
3-(aminomethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pentanamide
CID 81079726
2-carbamothioyl-N,2-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 114292314
2-(butan-2-ylamino)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63836373
2-amino-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119876567
2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methylpropyl)butanamide
CID 76925488
2-carbamothioyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 63283874
4-carbamothioyl-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 63821276

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide (CID 77009567) is 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide is CCC(C(=O)N(C)Cc1scnc1C)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide?
The InChIKey is AGNTYXNSGRCBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-4-8(10(12)14-17)11(16)15(3)5-9-7(2)13-6-18-9/h6,8,17H,4-5H2,1-3H3,(H2,12,14).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide?
2-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide has a molecular weight of 270.36 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide is sourced from PubChem (CID 77009567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).