3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide

C14H25N5OS — CID 111524300

IUPAC3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N/Cc1ncc(C)s1)NCC
InChIInChI=1S/C14H25N5OS/c1-4-7-16-12(20)6-8-17-14(15-5-2)19-10-13-18-9-11(3)21-13/h9H,4-8,10H2,1-3H3,(H,16,20)(H2,15,17,19)
InChIKeySKLFRGXIEKASEZ-UHFFFAOYSA-N
MW311.46 g/mol
LogP1.42
Rot. Bonds8

About 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide

3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide (PubChem CID 111524300) has the molecular formula C14H25N5OS and a molecular weight of 311.46 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide
PubChem CID111524300
Molecular FormulaC14H25N5OS
Molecular Weight311.46 g/mol
Exact Mass311.18
IUPAC Name3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N/Cc1ncc(C)s1)NCC
InChIInChI=1S/C14H25N5OS/c1-4-7-16-12(20)6-8-17-14(15-5-2)19-10-13-18-9-11(3)21-13/h9H,4-8,10H2,1-3H3,(H,16,20)(H2,15,17,19)
InChIKeySKLFRGXIEKASEZ-UHFFFAOYSA-N
XLogP1.42
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.46
LogP ≤ 51.42
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'}

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Related Compounds

methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111525321
1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523786
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111523953
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524178
N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-hydroxybenzamide
CID 111524590
1-ethyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111525098
N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111524555
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111525371
N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111524287
1-ethyl-3-(3-methylbutan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111509892
1-cyclopropyl-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111495610
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512219

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide?
The IUPAC name of 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide (CID 111524300) is 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide.
What is the SMILES notation for 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide?
The canonical SMILES for 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide is CCCNC(=O)CCN/C(=N/Cc1ncc(C)s1)NCC.
What is the InChIKey of 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide?
The InChIKey is SKLFRGXIEKASEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5OS/c1-4-7-16-12(20)6-8-17-14(15-5-2)19-10-13-18-9-11(3)21-13/h9H,4-8,10H2,1-3H3,(H,16,20)(H2,15,17,19).
What are the key properties of 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide?
3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide has a molecular weight of 311.46 g/mol, XLogP of 1.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide is sourced from PubChem (CID 111524300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).