N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-propan-2-yloxybenzamide

C23H29N3O4S2 — CID 17142671

IUPACN-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(OC(C)C)c3)cc2)CC1
InChIInChI=1S/C23H29N3O4S2/c1-16(2)30-20-6-4-5-18(15-20)22(27)25-23(31)24-19-7-9-21(10-8-19)32(28,29)26-13-11-17(3)12-14-26/h4-10,15-17H,11-14H2,1-3H3,(H2,24,25,27,31)
InChIKeyCDDUJNUTXXGAIN-UHFFFAOYSA-N
MW475.64 g/mol
LogP4.02
Rot. Bonds6

About N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-propan-2-yloxybenzamide

N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-propan-2-yloxybenzamide (PubChem CID 17142671) has the molecular formula C23H29N3O4S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-propan-2-yloxybenzamide
PubChem CID17142671
Molecular FormulaC23H29N3O4S2
Molecular Weight475.64 g/mol
Exact Mass475.16
IUPAC NameN-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCC1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(OC(C)C)c3)cc2)CC1
InChIInChI=1S/C23H29N3O4S2/c1-16(2)30-20-6-4-5-18(15-20)22(27)25-23(31)24-19-7-9-21(10-8-19)32(28,29)26-13-11-17(3)12-14-26/h4-10,15-17H,11-14H2,1-3H3,(H2,24,25,27,31)
InChIKeyCDDUJNUTXXGAIN-UHFFFAOYSA-N
XLogP4.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952216
N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134649
3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17142700
4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate
CID 7316263
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
3-(2-phenoxyethoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4955260
3-propan-2-yloxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17142715
N-[(4-carbamoylphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142636
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957742
N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142676
3-butan-2-yloxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 17149736
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide
CID 1011635

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The IUPAC name of N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-propan-2-yloxybenzamide (CID 17142671) is N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The canonical SMILES for N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-propan-2-yloxybenzamide is CC1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(OC(C)C)c3)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The InChIKey is CDDUJNUTXXGAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S2/c1-16(2)30-20-6-4-5-18(15-20)22(27)25-23(31)24-19-7-9-21(10-8-19)32(28,29)26-13-11-17(3)12-14-26/h4-10,15-17H,11-14H2,1-3H3,(H2,24,25,27,31).
What are the key properties of N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-propan-2-yloxybenzamide has a molecular weight of 475.64 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioyl]-3-propan-2-yloxybenzamide is sourced from PubChem (CID 17142671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).