2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide

C13H21N3O2S — CID 77045420

IUPAC2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide
SMILESCCC(C(=O)NC(C)Cc1ccc(C)s1)C(N)=NO
InChIInChI=1S/C13H21N3O2S/c1-4-11(12(14)16-18)13(17)15-8(2)7-10-6-5-9(3)19-10/h5-6,8,11,18H,4,7H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyKPTWUGLDFYUXFT-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.88
Rot. Bonds6

About 2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide

2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide (PubChem CID 77045420) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide
PubChem CID77045420
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide
SMILESCCC(C(=O)NC(C)Cc1ccc(C)s1)C(N)=NO
InChIInChI=1S/C13H21N3O2S/c1-4-11(12(14)16-18)13(17)15-8(2)7-10-6-5-9(3)19-10/h5-6,8,11,18H,4,7H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyKPTWUGLDFYUXFT-UHFFFAOYSA-N
XLogP1.88
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.88
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'}

Analyze 2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-[1-(5-methylthiophen-2-yl)propan-2-yl]propanamide;hydrochloride
CID 119330928
N-butan-2-yl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925722
(2R)-2-amino-3-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide
CID 79012678
(2R)-2-amino-4-methyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]pentanamide
CID 104903571
2-amino-2-ethyl-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide
CID 79813438
methyl N-[1-(5-methylthiophen-2-yl)propan-2-yl]carbamate
CID 115641171
(2S)-2-amino-N-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-phenylpropanamide
CID 78995785
N-butan-2-yl-2-[(5-methylthiophen-2-yl)methylamino]propanamide
CID 61067130
methyl 2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]butanoate
CID 113292625
N-[1-(5-methylthiophen-2-yl)propan-2-yl]but-2-enamide
CID 78997668
4-amino-N-[1-(5-methylthiophen-2-yl)propan-2-yl]benzamide;hydrochloride
CID 119796726
(2R)-4-amino-2-[1-(5-methylthiophen-2-yl)propan-2-ylcarbamoylamino]-4-oxobutanoic acid
CID 107828031

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide (CID 77045420) is 2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide is CCC(C(=O)NC(C)Cc1ccc(C)s1)C(N)=NO.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide?
The InChIKey is KPTWUGLDFYUXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-4-11(12(14)16-18)13(17)15-8(2)7-10-6-5-9(3)19-10/h5-6,8,11,18H,4,7H2,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide?
2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide has a molecular weight of 283.40 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]butanamide is sourced from PubChem (CID 77045420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).