2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide

C12H19N3O3S2 — CID 106339030

IUPAC2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(NCCCNS(C)(=O)=O)c1
InChIInChI=1S/C12H19N3O3S2/c1-18-9-4-5-10(12(13)19)11(8-9)14-6-3-7-15-20(2,16)17/h4-5,8,14-15H,3,6-7H2,1-2H3,(H2,13,19)
InChIKeyPQDYFIWCTNNMAY-UHFFFAOYSA-N
MW317.44 g/mol
LogP0.68
Rot. Bonds8

About 2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide

2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide (PubChem CID 106339030) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide
PubChem CID106339030
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Name2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(NCCCNS(C)(=O)=O)c1
InChIInChI=1S/C12H19N3O3S2/c1-18-9-4-5-10(12(13)19)11(8-9)14-6-3-7-15-20(2,16)17/h4-5,8,14-15H,3,6-7H2,1-2H3,(H2,13,19)
InChIKeyPQDYFIWCTNNMAY-UHFFFAOYSA-N
XLogP0.68
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 50.68
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

4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide
CID 81306767
4-methoxy-2-(pentylamino)benzenecarbothioamide
CID 81305642
4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide
CID 81306691
2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide
CID 106339106
4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide
CID 104761774
2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide
CID 81297627
4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide
CID 81305583
N-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide
CID 115356340
2-(2-cyclohexyloxyethylamino)-4-methoxybenzenecarbothioamide
CID 81297349
2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide
CID 107934552
methyl 5-amino-2-[3-(methanesulfonamido)propylamino]benzoate
CID 106341818
2-(2,2-dimethylhydrazinyl)-4-methoxybenzenecarbothioamide
CID 83016164

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide (CID 106339030) is 2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)c(NCCCNS(C)(=O)=O)c1.
What is the InChIKey of 2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide?
The InChIKey is PQDYFIWCTNNMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-18-9-4-5-10(12(13)19)11(8-9)14-6-3-7-15-20(2,16)17/h4-5,8,14-15H,3,6-7H2,1-2H3,(H2,13,19).
What are the key properties of 2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide?
2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide has a molecular weight of 317.44 g/mol, XLogP of 0.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 106339030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).