N-cyclopropyl-2-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

C13H22IN5OS — CID 119163184

IUPACN-cyclopropyl-2-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC1CC1)NCc1nc(C)c(C)s1.I
InChIInChI=1S/C13H21N5OS.HI/c1-8-9(2)20-12(17-8)7-16-13(14-3)15-6-11(19)18-10-4-5-10;/h10H,4-7H2,1-3H3,(H,18,19)(H2,14,15,16);1H
InChIKeySGVYMZYRFDJHHS-UHFFFAOYSA-N
MW423.32 g/mol
LogP1.32
Rot. Bonds5

About N-cyclopropyl-2-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

N-cyclopropyl-2-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 119163184) has the molecular formula C13H22IN5OS and a molecular weight of 423.32 g/mol. Its IUPAC name is N-cyclopropyl-2-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
PubChem CID119163184
Molecular FormulaC13H22IN5OS
Molecular Weight423.32 g/mol
Exact Mass423.06
IUPAC NameN-cyclopropyl-2-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC1CC1)NCc1nc(C)c(C)s1.I
InChIInChI=1S/C13H21N5OS.HI/c1-8-9(2)20-12(17-8)7-16-13(14-3)15-6-11(19)18-10-4-5-10;/h10H,4-7H2,1-3H3,(H,18,19)(H2,14,15,16);1H
InChIKeySGVYMZYRFDJHHS-UHFFFAOYSA-N
XLogP1.32
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 51.32
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

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111774239
N-cyclopropyl-2-[[N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 119163267
ethyl 4-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775194
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119160705
N-[2-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111988274
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111772900
N-cyclopropyl-2-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 119151670
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111775689
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111773793
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111776933
N-cyclohexyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111892647
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 109388639

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-cyclopropyl-2-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 119163184) is N-cyclopropyl-2-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-2-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-2-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NC1CC1)NCc1nc(C)c(C)s1.I.
What is the InChIKey of N-cyclopropyl-2-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is SGVYMZYRFDJHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS.HI/c1-8-9(2)20-12(17-8)7-16-13(14-3)15-6-11(19)18-10-4-5-10;/h10H,4-7H2,1-3H3,(H,18,19)(H2,14,15,16);1H.
What are the key properties of N-cyclopropyl-2-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?
N-cyclopropyl-2-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 423.32 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 119163184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).