methyl 2-[[2-[(2-iodophenyl)carbamothioylamino]acetyl]amino]hexanoate

C16H22IN3O3S — CID 5101773

IUPACmethyl 2-[[2-[(2-iodophenyl)carbamothioylamino]acetyl]amino]hexanoate
SMILESCCCCC(NC(=O)CNC(=S)Nc1ccccc1I)C(=O)OC
InChIInChI=1S/C16H22IN3O3S/c1-3-4-8-13(15(22)23-2)19-14(21)10-18-16(24)20-12-9-6-5-7-11(12)17/h5-7,9,13H,3-4,8,10H2,1-2H3,(H,19,21)(H2,18,20,24)
InChIKeyPGHGMMOBBIOHNH-UHFFFAOYSA-N
MW463.34 g/mol
LogP2.43
Rot. Bonds8

About methyl 2-[[2-[(2-iodophenyl)carbamothioylamino]acetyl]amino]hexanoate

methyl 2-[[2-[(2-iodophenyl)carbamothioylamino]acetyl]amino]hexanoate (PubChem CID 5101773) has the molecular formula C16H22IN3O3S and a molecular weight of 463.34 g/mol. Its IUPAC name is methyl 2-[[2-[(2-iodophenyl)carbamothioylamino]acetyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-iodophenyl)carbamothioylamino]acetyl]amino]hexanoate
PubChem CID5101773
Molecular FormulaC16H22IN3O3S
Molecular Weight463.34 g/mol
Exact Mass463.04
IUPAC Namemethyl 2-[[2-[(2-iodophenyl)carbamothioylamino]acetyl]amino]hexanoate
SMILESCCCCC(NC(=O)CNC(=S)Nc1ccccc1I)C(=O)OC
InChIInChI=1S/C16H22IN3O3S/c1-3-4-8-13(15(22)23-2)19-14(21)10-18-16(24)20-12-9-6-5-7-11(12)17/h5-7,9,13H,3-4,8,10H2,1-2H3,(H,19,21)(H2,18,20,24)
InChIKeyPGHGMMOBBIOHNH-UHFFFAOYSA-N
XLogP2.43
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[(2-chloro-4-methylphenyl)carbamothioylamino]acetyl]amino]hexanoate
CID 3859397
methyl (2S)-2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]hexanoate
CID 54442940
methyl 2-[[2-[(4-iodophenyl)sulfonylamino]acetyl]amino]hexanoate
CID 3760299
N-butyl-2-(naphthalen-1-ylcarbamothioylamino)acetamide
CID 173169464
2-acetamido-N-(2-iodophenyl)acetamide
CID 60635742
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
methyl 2-(2-phenylethylamino)hexanoate
CID 103868302
methyl 2-(3-phenylprop-2-enoylamino)hexanoate
CID 78410683
methyl 2-[(2-ethoxyacetyl)amino]hexanoate
CID 156704920
2-(benzylcarbamothioylamino)hexanoic acid
CID 44828290
methyl 2-(2-methylanilino)nonanoate
CID 63523567
benzyl N-[2-(2-iodoanilino)-2-oxoethyl]carbamate
CID 18930613

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-iodophenyl)carbamothioylamino]acetyl]amino]hexanoate?
The IUPAC name of methyl 2-[[2-[(2-iodophenyl)carbamothioylamino]acetyl]amino]hexanoate (CID 5101773) is methyl 2-[[2-[(2-iodophenyl)carbamothioylamino]acetyl]amino]hexanoate.
What is the SMILES notation for methyl 2-[[2-[(2-iodophenyl)carbamothioylamino]acetyl]amino]hexanoate?
The canonical SMILES for methyl 2-[[2-[(2-iodophenyl)carbamothioylamino]acetyl]amino]hexanoate is CCCCC(NC(=O)CNC(=S)Nc1ccccc1I)C(=O)OC.
What is the InChIKey of methyl 2-[[2-[(2-iodophenyl)carbamothioylamino]acetyl]amino]hexanoate?
The InChIKey is PGHGMMOBBIOHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22IN3O3S/c1-3-4-8-13(15(22)23-2)19-14(21)10-18-16(24)20-12-9-6-5-7-11(12)17/h5-7,9,13H,3-4,8,10H2,1-2H3,(H,19,21)(H2,18,20,24).
What are the key properties of methyl 2-[[2-[(2-iodophenyl)carbamothioylamino]acetyl]amino]hexanoate?
methyl 2-[[2-[(2-iodophenyl)carbamothioylamino]acetyl]amino]hexanoate has a molecular weight of 463.34 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-iodophenyl)carbamothioylamino]acetyl]amino]hexanoate is sourced from PubChem (CID 5101773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).