N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]propanamide

C14H21N3O3S2 — CID 3252934

IUPACN-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C14H21N3O3S2/c1-5-12(18)16-13(21)15-10-6-8-11(9-7-10)22(19,20)17-14(2,3)4/h6-9,17H,5H2,1-4H3,(H2,15,16,18,21)
InChIKeyQMSGKSLBMXLREQ-UHFFFAOYSA-N
MW343.47 g/mol
LogP1.99
Rot. Bonds4

About N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]propanamide

N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]propanamide (PubChem CID 3252934) has the molecular formula C14H21N3O3S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound NameN-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]propanamide
PubChem CID3252934
Molecular FormulaC14H21N3O3S2
Molecular Weight343.47 g/mol
Exact Mass343.10
IUPAC NameN-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1
InChIInChI=1S/C14H21N3O3S2/c1-5-12(18)16-13(21)15-10-6-8-11(9-7-10)22(19,20)17-14(2,3)4/h6-9,17H,5H2,1-4H3,(H2,15,16,18,21)
InChIKeyQMSGKSLBMXLREQ-UHFFFAOYSA-N
XLogP1.99
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.99
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

N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide
CID 2221969
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17133783
4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4936615
N,N'-bis[4-(tert-butylsulfamoyl)phenyl]hexanediamide
CID 4992549
N-[4-(tert-butylsulfamoyl)phenyl]-3,3-dimethylbutanamide
CID 3391312
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-2-iodobenzamide
CID 3252743
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-phenylbenzamide
CID 3252740
5-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3255395
methyl 4-[4-(tert-butylsulfamoyl)anilino]-4-oxobutanoate
CID 5199846
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 3257983
ethyl 3-[4-(tert-butylsulfamoyl)anilino]-3-oxopropanoate
CID 17097498
3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17074018

Frequently Asked Questions

What is the IUPAC name of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]propanamide?
The IUPAC name of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]propanamide (CID 3252934) is N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]propanamide?
The canonical SMILES for N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]propanamide is CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]propanamide?
The InChIKey is QMSGKSLBMXLREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S2/c1-5-12(18)16-13(21)15-10-6-8-11(9-7-10)22(19,20)17-14(2,3)4/h6-9,17H,5H2,1-4H3,(H2,15,16,18,21).
What are the key properties of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]propanamide?
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]propanamide has a molecular weight of 343.47 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 3252934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).