N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide

C17H27BrN4OS — CID 111629478

IUPACN-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCCCSC)NCCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C17H27BrN4OS/c1-13-12-14(18)6-7-15(13)22-16(23)8-10-21-17(19-2)20-9-4-5-11-24-3/h6-7,12H,4-5,8-11H2,1-3H3,(H,22,23)(H2,19,20,21)
InChIKeyPLHLSEJCXKXBAT-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.39
Rot. Bonds9

About N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide

N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide (PubChem CID 111629478) has the molecular formula C17H27BrN4OS and a molecular weight of 415.40 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide
PubChem CID111629478
Molecular FormulaC17H27BrN4OS
Molecular Weight415.40 g/mol
Exact Mass414.11
IUPAC NameN-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCCCSC)NCCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C17H27BrN4OS/c1-13-12-14(18)6-7-15(13)22-16(23)8-10-21-17(19-2)20-9-4-5-11-24-3/h6-7,12H,4-5,8-11H2,1-3H3,(H,22,23)(H2,19,20,21)
InChIKeyPLHLSEJCXKXBAT-UHFFFAOYSA-N
XLogP3.39
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 109473504
N-(4-bromo-2-methylphenyl)-3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111385894
N-(4-bromo-2-methylphenyl)-3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 109409714
N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111193726
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide
CID 18160466
N-(4-bromophenyl)-3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111344180
N-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide
CID 111152026
N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111587580
N-(5-bromo-2-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111870527
3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(5-bromo-2-methylphenyl)propanamide
CID 110953780
N-(5-bromo-2-methylphenyl)-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide;hydroiodide
CID 110981730
N-(5-bromo-2-methylphenyl)-3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111244718

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide (CID 111629478) is N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide is C/N=C(\NCCCCSC)NCCC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide?
The InChIKey is PLHLSEJCXKXBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4OS/c1-13-12-14(18)6-7-15(13)22-16(23)8-10-21-17(19-2)20-9-4-5-11-24-3/h6-7,12H,4-5,8-11H2,1-3H3,(H,22,23)(H2,19,20,21).
What are the key properties of N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide?
N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide has a molecular weight of 415.40 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111629478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).