4-[[N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide

C19H30BrIN4OS — CID 111527716

IUPAC4-[[N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NCC(C)(C)Sc1ccc(Br)cc1.I
InChIInChI=1S/C19H29BrN4OS.HI/c1-19(2,26-16-10-6-14(20)7-11-16)13-23-18(21-3)22-12-4-5-17(25)24-15-8-9-15;/h6-7,10-11,15H,4-5,8-9,12-13H2,1-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyIDQGIXJJOARGSI-UHFFFAOYSA-N
MW569.35 g/mol
LogP4.16
Rot. Bonds9

About 4-[[N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide

4-[[N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide (PubChem CID 111527716) has the molecular formula C19H30BrIN4OS and a molecular weight of 569.35 g/mol. Its IUPAC name is 4-[[N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide.

Molecular Properties

Compound Name4-[[N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
PubChem CID111527716
Molecular FormulaC19H30BrIN4OS
Molecular Weight569.35 g/mol
Exact Mass568.04
IUPAC Name4-[[N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NCC(C)(C)Sc1ccc(Br)cc1.I
InChIInChI=1S/C19H29BrN4OS.HI/c1-19(2,26-16-10-6-14(20)7-11-16)13-23-18(21-3)22-12-4-5-17(25)24-15-8-9-15;/h6-7,10-11,15H,4-5,8-9,12-13H2,1-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyIDQGIXJJOARGSI-UHFFFAOYSA-N
XLogP4.16
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.35
LogP ≤ 54.16
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111948240
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111527756
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-2,3-dimethylguanidine;hydroiodide
CID 111465606
N-cyclopropyl-4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111135364
4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111131681
4-[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111947474
N-cyclopropyl-4-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111895894
4-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111292922
4-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide
CID 111131682
tert-butyl 3-[[N-[4-(cyclopropylamino)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465833
4-[[N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111593407
N-cyclopropyl-4-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]butanamide
CID 111222561

Frequently Asked Questions

What is the IUPAC name of 4-[[N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
The IUPAC name of 4-[[N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide (CID 111527716) is 4-[[N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide.
What is the SMILES notation for 4-[[N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
The canonical SMILES for 4-[[N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide is C/N=C(\NCCCC(=O)NC1CC1)NCC(C)(C)Sc1ccc(Br)cc1.I.
What is the InChIKey of 4-[[N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
The InChIKey is IDQGIXJJOARGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4OS.HI/c1-19(2,26-16-10-6-14(20)7-11-16)13-23-18(21-3)22-12-4-5-17(25)24-15-8-9-15;/h6-7,10-11,15H,4-5,8-9,12-13H2,1-3H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of 4-[[N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide?
4-[[N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide has a molecular weight of 569.35 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide is sourced from PubChem (CID 111527716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).