methyl 6-[(3-sulfamoylphenyl)carbamothioylamino]hexanoate

C14H21N3O4S2 — CID 8620380

IUPACmethyl 6-[(3-sulfamoylphenyl)carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C14H21N3O4S2/c1-21-13(18)8-3-2-4-9-16-14(22)17-11-6-5-7-12(10-11)23(15,19)20/h5-7,10H,2-4,8-9H2,1H3,(H2,15,19,20)(H2,16,17,22)
InChIKeyKSCHIKVXMXBKSH-UHFFFAOYSA-N
MW359.47 g/mol
LogP1.35
Rot. Bonds8

About methyl 6-[(3-sulfamoylphenyl)carbamothioylamino]hexanoate

methyl 6-[(3-sulfamoylphenyl)carbamothioylamino]hexanoate (PubChem CID 8620380) has the molecular formula C14H21N3O4S2 and a molecular weight of 359.47 g/mol. Its IUPAC name is methyl 6-[(3-sulfamoylphenyl)carbamothioylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(3-sulfamoylphenyl)carbamothioylamino]hexanoate
PubChem CID8620380
Molecular FormulaC14H21N3O4S2
Molecular Weight359.47 g/mol
Exact Mass359.10
IUPAC Namemethyl 6-[(3-sulfamoylphenyl)carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C14H21N3O4S2/c1-21-13(18)8-3-2-4-9-16-14(22)17-11-6-5-7-12(10-11)23(15,19)20/h5-7,10H,2-4,8-9H2,1H3,(H2,15,19,20)(H2,16,17,22)
InChIKeyKSCHIKVXMXBKSH-UHFFFAOYSA-N
XLogP1.35
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-propyl-3-(3-sulfamoylphenyl)thiourea
CID 8620369
methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate
CID 8618429
methyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate
CID 61457458
1-[(4-methoxyphenyl)methyl]-3-(3-sulfamoylphenyl)thiourea
CID 8620377
methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate
CID 60675335
methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate
CID 8658320
[2-oxo-2-(3-sulfamoylanilino)ethyl] pentanoate
CID 7790348
methyl 6-[(4-sulfamoylbenzoyl)amino]hexanoate
CID 25181352
methyl 6-[[3-(trifluoromethoxy)phenyl]carbamoylamino]hexanoate
CID 87007664
1-decyl-3-(4-sulfamoylphenyl)thiourea
CID 19651236
methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate
CID 8658166
1-propan-2-yl-3-(3-sulfamoylphenyl)thiourea
CID 7991852

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-sulfamoylphenyl)carbamothioylamino]hexanoate?
The IUPAC name of methyl 6-[(3-sulfamoylphenyl)carbamothioylamino]hexanoate (CID 8620380) is methyl 6-[(3-sulfamoylphenyl)carbamothioylamino]hexanoate.
What is the SMILES notation for methyl 6-[(3-sulfamoylphenyl)carbamothioylamino]hexanoate?
The canonical SMILES for methyl 6-[(3-sulfamoylphenyl)carbamothioylamino]hexanoate is COC(=O)CCCCCNC(=S)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of methyl 6-[(3-sulfamoylphenyl)carbamothioylamino]hexanoate?
The InChIKey is KSCHIKVXMXBKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S2/c1-21-13(18)8-3-2-4-9-16-14(22)17-11-6-5-7-12(10-11)23(15,19)20/h5-7,10H,2-4,8-9H2,1H3,(H2,15,19,20)(H2,16,17,22).
What are the key properties of methyl 6-[(3-sulfamoylphenyl)carbamothioylamino]hexanoate?
methyl 6-[(3-sulfamoylphenyl)carbamothioylamino]hexanoate has a molecular weight of 359.47 g/mol, XLogP of 1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-sulfamoylphenyl)carbamothioylamino]hexanoate is sourced from PubChem (CID 8620380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).