N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide

C17H22ClIN4OS — CID 111940258

IUPACN-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1cccc(Cl)c1C)NCc1ccsc1.I
InChIInChI=1S/C17H21ClN4OS.HI/c1-12-14(18)4-3-5-15(12)22-16(23)6-8-20-17(19-2)21-10-13-7-9-24-11-13;/h3-5,7,9,11H,6,8,10H2,1-2H3,(H,22,23)(H2,19,20,21);1H
InChIKeyAUTZKRIWWMUHLP-UHFFFAOYSA-N
MW492.81 g/mol
LogP4.02
Rot. Bonds6

About N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide

N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111940258) has the molecular formula C17H22ClIN4OS and a molecular weight of 492.81 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111940258
Molecular FormulaC17H22ClIN4OS
Molecular Weight492.81 g/mol
Exact Mass492.02
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1cccc(Cl)c1C)NCc1ccsc1.I
InChIInChI=1S/C17H21ClN4OS.HI/c1-12-14(18)4-3-5-15(12)22-16(23)6-8-20-17(19-2)21-10-13-7-9-24-11-13;/h3-5,7,9,11H,6,8,10H2,1-2H3,(H,22,23)(H2,19,20,21);1H
InChIKeyAUTZKRIWWMUHLP-UHFFFAOYSA-N
XLogP4.02
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.81
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111259846
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CID 111182357
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110969313
N-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide
CID 110927766
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111416216
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanamide
CID 111955123
3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 110944509
tert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886836
N-(3-chloro-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111237412
N,N-dimethyl-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide
CID 111938985
N-(3-chloro-2-methylphenyl)-3-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111700968
N-(3-chloro-2-methylphenyl)-3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111683269

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111940258) is N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)Nc1cccc(Cl)c1C)NCc1ccsc1.I.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is AUTZKRIWWMUHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4OS.HI/c1-12-14(18)4-3-5-15(12)22-16(23)6-8-20-17(19-2)21-10-13-7-9-24-11-13;/h3-5,7,9,11H,6,8,10H2,1-2H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 492.81 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111940258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).