3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide

C11H15N3O3S2 — CID 54897473

IUPAC3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide
SMILESNC(=O)CCNS(=O)(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C11H15N3O3S2/c12-10(15)4-5-14-19(16,17)7-8-2-1-3-9(6-8)11(13)18/h1-3,6,14H,4-5,7H2,(H2,12,15)(H2,13,18)
InChIKeyZJOALRDIXUVUON-UHFFFAOYSA-N
MW301.39 g/mol
LogP-0.38
Rot. Bonds7

About 3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide

3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide (PubChem CID 54897473) has the molecular formula C11H15N3O3S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide.

Molecular Properties

Compound Name3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide
PubChem CID54897473
Molecular FormulaC11H15N3O3S2
Molecular Weight301.39 g/mol
Exact Mass301.06
IUPAC Name3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide
SMILESNC(=O)CCNS(=O)(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C11H15N3O3S2/c12-10(15)4-5-14-19(16,17)7-8-2-1-3-9(6-8)11(13)18/h1-3,6,14H,4-5,7H2,(H2,12,15)(H2,13,18)
InChIKeyZJOALRDIXUVUON-UHFFFAOYSA-N
XLogP-0.38
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(furan-2-yl)ethylsulfamoylmethyl]benzenecarbothioamide
CID 61470628
ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate
CID 61000145
3-[(2-methoxy-2-methylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 104761760
3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61000252
3-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzenecarbothioamide
CID 79360149
3-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329101
3-(cyclohexylsulfamoylmethyl)benzenecarbothioamide
CID 60999163
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 106399385
2-[(3-carbamothioylphenyl)methylsulfonylamino]-N,N-dimethylpropanamide
CID 61467958
methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate
CID 82177695
3-(1,3,4-thiadiazol-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 54897181
3-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 106372384

Frequently Asked Questions

What is the IUPAC name of 3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide?
The IUPAC name of 3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide (CID 54897473) is 3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide.
What is the SMILES notation for 3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide?
The canonical SMILES for 3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide is NC(=O)CCNS(=O)(=O)Cc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide?
The InChIKey is ZJOALRDIXUVUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S2/c12-10(15)4-5-14-19(16,17)7-8-2-1-3-9(6-8)11(13)18/h1-3,6,14H,4-5,7H2,(H2,12,15)(H2,13,18).
What are the key properties of 3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide?
3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide has a molecular weight of 301.39 g/mol, XLogP of -0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide is sourced from PubChem (CID 54897473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).