N-(4-bromo-2-methylphenyl)-3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

C18H25BrIN5OS — CID 109423505

IUPACN-(4-bromo-2-methylphenyl)-3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1ccc(Br)cc1C)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C18H24BrN5OS.HI/c1-12-9-14(19)5-6-16(12)23-17(25)7-8-21-18(20-3)24(4)10-15-11-26-13(2)22-15;/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,21)(H,23,25);1H
InChIKeyJPQVATVWKFPYGQ-UHFFFAOYSA-N
MW566.31 g/mol
LogP4.18
Rot. Bonds6

About N-(4-bromo-2-methylphenyl)-3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

N-(4-bromo-2-methylphenyl)-3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 109423505) has the molecular formula C18H25BrIN5OS and a molecular weight of 566.31 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID109423505
Molecular FormulaC18H25BrIN5OS
Molecular Weight566.31 g/mol
Exact Mass565.00
IUPAC NameN-(4-bromo-2-methylphenyl)-3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1ccc(Br)cc1C)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C18H24BrN5OS.HI/c1-12-9-14(19)5-6-16(12)23-17(25)7-8-21-18(20-3)24(4)10-15-11-26-13(2)22-15;/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,21)(H,23,25);1H
InChIKeyJPQVATVWKFPYGQ-UHFFFAOYSA-N
XLogP4.18
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.31
LogP ≤ 54.18
H-Bond Donors ≤ 52
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

3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 109421546
3-[(3-bromophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420849
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 31305423
3-[(5-bromo-2-fluorophenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109425068
N-[3-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 109422305
5-bromo-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 65309481
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111293197
1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420853
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 109420958
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424489
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420918
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 109422918

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 109423505) is N-(4-bromo-2-methylphenyl)-3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)Nc1ccc(Br)cc1C)N(C)Cc1csc(C)n1.I.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is JPQVATVWKFPYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN5OS.HI/c1-12-9-14(19)5-6-16(12)23-17(25)7-8-21-18(20-3)24(4)10-15-11-26-13(2)22-15;/h5-6,9,11H,7-8,10H2,1-4H3,(H,20,21)(H,23,25);1H.
What are the key properties of N-(4-bromo-2-methylphenyl)-3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
N-(4-bromo-2-methylphenyl)-3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 566.31 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 109423505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).