N-butan-2-yl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

C16H30IN5OS — CID 111531982

IUPACN-butan-2-yl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESCCc1cnc(CCN/C(=N/C)NCCC(=O)NC(C)CC)s1.I
InChIInChI=1S/C16H29N5OS.HI/c1-5-12(3)21-14(22)7-9-18-16(17-4)19-10-8-15-20-11-13(6-2)23-15;/h11-12H,5-10H2,1-4H3,(H,21,22)(H2,17,18,19);1H
InChIKeyFNUDMUNGGSSJKW-UHFFFAOYSA-N
MW467.42 g/mol
LogP2.34
Rot. Bonds9

About N-butan-2-yl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

N-butan-2-yl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111531982) has the molecular formula C16H30IN5OS and a molecular weight of 467.42 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111531982
Molecular FormulaC16H30IN5OS
Molecular Weight467.42 g/mol
Exact Mass467.12
IUPAC NameN-butan-2-yl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESCCc1cnc(CCN/C(=N/C)NCCC(=O)NC(C)CC)s1.I
InChIInChI=1S/C16H29N5OS.HI/c1-5-12(3)21-14(22)7-9-18-16(17-4)19-10-8-15-20-11-13(6-2)23-15;/h11-12H,5-10H2,1-4H3,(H,21,22)(H2,17,18,19);1H
InChIKeyFNUDMUNGGSSJKW-UHFFFAOYSA-N
XLogP2.34
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 52.34
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111534604
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111510323
3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111532358
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512833
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111512277
N-butan-2-yl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111956647
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 71867691
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111531371
N-butan-2-yl-4-[[[ethylamino-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111531240
N-[4-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111533666
N-benzyl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111531754
N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111228643

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (CID 111531982) is N-butan-2-yl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is CCc1cnc(CCN/C(=N/C)NCCC(=O)NC(C)CC)s1.I.
What is the InChIKey of N-butan-2-yl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is FNUDMUNGGSSJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5OS.HI/c1-5-12(3)21-14(22)7-9-18-16(17-4)19-10-8-15-20-11-13(6-2)23-15;/h11-12H,5-10H2,1-4H3,(H,21,22)(H2,17,18,19);1H.
What are the key properties of N-butan-2-yl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
N-butan-2-yl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 467.42 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111531982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).