N-[[4-(2,2-dimethylpropylsulfonyl)phenyl]carbamothioyl]cyclobutanecarboxamide

C17H24N2O3S2 — CID 159518613

IUPACN-[[4-(2,2-dimethylpropylsulfonyl)phenyl]carbamothioyl]cyclobutanecarboxamide
SMILESCC(C)(C)CS(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1
InChIInChI=1S/C17H24N2O3S2/c1-17(2,3)11-24(21,22)14-9-7-13(8-10-14)18-16(23)19-15(20)12-5-4-6-12/h7-10,12H,4-6,11H2,1-3H3,(H2,18,19,20,23)
InChIKeyMBNDQWBXZMMXCG-UHFFFAOYSA-N
MW368.52 g/mol
LogP3.12
Rot. Bonds4

About N-[[4-(2,2-dimethylpropylsulfonyl)phenyl]carbamothioyl]cyclobutanecarboxamide

N-[[4-(2,2-dimethylpropylsulfonyl)phenyl]carbamothioyl]cyclobutanecarboxamide (PubChem CID 159518613) has the molecular formula C17H24N2O3S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is N-[[4-(2,2-dimethylpropylsulfonyl)phenyl]carbamothioyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[4-(2,2-dimethylpropylsulfonyl)phenyl]carbamothioyl]cyclobutanecarboxamide
PubChem CID159518613
Molecular FormulaC17H24N2O3S2
Molecular Weight368.52 g/mol
Exact Mass368.12
IUPAC NameN-[[4-(2,2-dimethylpropylsulfonyl)phenyl]carbamothioyl]cyclobutanecarboxamide
SMILESCC(C)(C)CS(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1
InChIInChI=1S/C17H24N2O3S2/c1-17(2,3)11-24(21,22)14-9-7-13(8-10-14)18-16(23)19-15(20)12-5-4-6-12/h7-10,12H,4-6,11H2,1-3H3,(H2,18,19,20,23)
InChIKeyMBNDQWBXZMMXCG-UHFFFAOYSA-N
XLogP3.12
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide
CID 1226675
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 2412835
N-[(4-methoxyphenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924408
N-(4-propan-2-ylsulfonylphenyl)cyclobutanecarboxamide
CID 110778740
N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide
CID 1015506
N-[(4-bromophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924375
N-[(4-chlorophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924371
N-[4-[4-(cyclobutanecarbonylamino)phenyl]sulfonylphenyl]cyclobutanecarboxamide
CID 9394899
N-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924453
N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 3335172
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17161282
N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17171044

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,2-dimethylpropylsulfonyl)phenyl]carbamothioyl]cyclobutanecarboxamide?
The IUPAC name of N-[[4-(2,2-dimethylpropylsulfonyl)phenyl]carbamothioyl]cyclobutanecarboxamide (CID 159518613) is N-[[4-(2,2-dimethylpropylsulfonyl)phenyl]carbamothioyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[[4-(2,2-dimethylpropylsulfonyl)phenyl]carbamothioyl]cyclobutanecarboxamide?
The canonical SMILES for N-[[4-(2,2-dimethylpropylsulfonyl)phenyl]carbamothioyl]cyclobutanecarboxamide is CC(C)(C)CS(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCC2)cc1.
What is the InChIKey of N-[[4-(2,2-dimethylpropylsulfonyl)phenyl]carbamothioyl]cyclobutanecarboxamide?
The InChIKey is MBNDQWBXZMMXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S2/c1-17(2,3)11-24(21,22)14-9-7-13(8-10-14)18-16(23)19-15(20)12-5-4-6-12/h7-10,12H,4-6,11H2,1-3H3,(H2,18,19,20,23).
What are the key properties of N-[[4-(2,2-dimethylpropylsulfonyl)phenyl]carbamothioyl]cyclobutanecarboxamide?
N-[[4-(2,2-dimethylpropylsulfonyl)phenyl]carbamothioyl]cyclobutanecarboxamide has a molecular weight of 368.52 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,2-dimethylpropylsulfonyl)phenyl]carbamothioyl]cyclobutanecarboxamide is sourced from PubChem (CID 159518613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).