5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide

C12H17N3O3S2 — CID 106237168

IUPAC5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide
SMILESNC(=O)CCCCNS(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C12H17N3O3S2/c13-11(16)3-1-2-8-15-20(17,18)10-6-4-9(5-7-10)12(14)19/h4-7,15H,1-3,8H2,(H2,13,16)(H2,14,19)
InChIKeyASIOMBHGQLUDED-UHFFFAOYSA-N
MW315.42 g/mol
LogP0.25
Rot. Bonds8

About 5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide

5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide (PubChem CID 106237168) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide.

Molecular Properties

Compound Name5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide
PubChem CID106237168
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Name5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide
SMILESNC(=O)CCCCNS(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C12H17N3O3S2/c13-11(16)3-1-2-8-15-20(17,18)10-6-4-9(5-7-10)12(14)19/h4-7,15H,1-3,8H2,(H2,13,16)(H2,14,19)
InChIKeyASIOMBHGQLUDED-UHFFFAOYSA-N
XLogP0.25
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

5-[(4-hydroxyphenyl)sulfonylamino]pentanamide
CID 114162417
ethyl 4-[(4-carbamothioylphenyl)sulfonylamino]butanoate
CID 64576394
6-[(4-carbamoylphenyl)sulfonylamino]hexanoic acid
CID 43241522
4-[3-(1H-1,2,4-triazol-5-yl)propylsulfamoyl]benzenecarbothioamide
CID 64529596
4-(5-hydroxypentylsulfamoyl)benzamide
CID 107319438
3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide
CID 79184838
5-[(5-carbamothioylthiophen-2-yl)sulfonylamino]pentanamide
CID 106272188
5-[[4-(4-carbamoylphenoxy)phenyl]sulfonylamino]pentanoic acid
CID 171726310
5-[[2-(4-carbamothioylphenyl)acetyl]amino]pentanamide
CID 106237086
4-(benzylsulfamoyl)benzenecarbothioamide
CID 3643967
5-[(2-aminopyrimidin-5-yl)sulfonylamino]pentanamide
CID 106240972
5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid
CID 106234811

Frequently Asked Questions

What is the IUPAC name of 5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide?
The IUPAC name of 5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide (CID 106237168) is 5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide.
What is the SMILES notation for 5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide?
The canonical SMILES for 5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide is NC(=O)CCCCNS(=O)(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide?
The InChIKey is ASIOMBHGQLUDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c13-11(16)3-1-2-8-15-20(17,18)10-6-4-9(5-7-10)12(14)19/h4-7,15H,1-3,8H2,(H2,13,16)(H2,14,19).
What are the key properties of 5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide?
5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide has a molecular weight of 315.42 g/mol, XLogP of 0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-carbamothioylphenyl)sulfonylamino]pentanamide is sourced from PubChem (CID 106237168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).