methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate

C15H22N4O2S2 — CID 8618429

IUPACmethyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)NNC(=S)Nc1ccccc1
InChIInChI=1S/C15H22N4O2S2/c1-21-13(20)10-6-3-7-11-16-14(22)18-19-15(23)17-12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H2,16,18,22)(H2,17,19,23)
InChIKeyKYWIBTORVOUDRD-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.09
Rot. Bonds7

About methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate

methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate (PubChem CID 8618429) has the molecular formula C15H22N4O2S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate
PubChem CID8618429
Molecular FormulaC15H22N4O2S2
Molecular Weight354.50 g/mol
Exact Mass354.12
IUPAC Namemethyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)NNC(=S)Nc1ccccc1
InChIInChI=1S/C15H22N4O2S2/c1-21-13(20)10-6-3-7-11-16-14(22)18-19-15(23)17-12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H2,16,18,22)(H2,17,19,23)
InChIKeyKYWIBTORVOUDRD-UHFFFAOYSA-N
XLogP2.09
TPSA74.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[[(2-hydroxybenzoyl)amino]carbamothioylamino]hexanoate
CID 8669515
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate
CID 8658166
methyl 6-[(3-sulfamoylphenyl)carbamothioylamino]hexanoate
CID 8620380
methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate
CID 8658320
methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate
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methyl 6-[(1,3-dioxoisoindol-2-yl)carbamothioylamino]hexanoate
CID 9053552
methyl 13-(phenylcarbamoyloxy)tridecanoate
CID 4152739
methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350453
methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate
CID 8682365
methyl 6-(2-phenylpropanoylamino)hexanoate
CID 104916813
1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea
CID 102154024

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate?
The IUPAC name of methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate (CID 8618429) is methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate.
What is the SMILES notation for methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate?
The canonical SMILES for methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate is COC(=O)CCCCCNC(=S)NNC(=S)Nc1ccccc1.
What is the InChIKey of methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate?
The InChIKey is KYWIBTORVOUDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S2/c1-21-13(20)10-6-3-7-11-16-14(22)18-19-15(23)17-12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H2,16,18,22)(H2,17,19,23).
What are the key properties of methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate?
methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate has a molecular weight of 354.50 g/mol, XLogP of 2.09, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate is sourced from PubChem (CID 8618429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).