N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-4-propoxybenzamide

C22H28N4O4S2 — CID 4273650

IUPACN-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C22H28N4O4S2/c1-3-16-30-18-10-8-17(9-11-18)21(27)24-22(31)23-19-6-4-5-7-20(19)25-12-14-26(15-13-25)32(2,28)29/h4-11H,3,12-16H2,1-2H3,(H2,23,24,27,31)
InChIKeyKEBLSOGLHZBSCT-UHFFFAOYSA-N
MW476.62 g/mol
LogP2.68
Rot. Bonds7

About N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-4-propoxybenzamide

N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-4-propoxybenzamide (PubChem CID 4273650) has the molecular formula C22H28N4O4S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-4-propoxybenzamide
PubChem CID4273650
Molecular FormulaC22H28N4O4S2
Molecular Weight476.62 g/mol
Exact Mass476.16
IUPAC NameN-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C22H28N4O4S2/c1-3-16-30-18-10-8-17(9-11-18)21(27)24-22(31)23-19-6-4-5-7-20(19)25-12-14-26(15-13-25)32(2,28)29/h4-11H,3,12-16H2,1-2H3,(H2,23,24,27,31)
InChIKeyKEBLSOGLHZBSCT-UHFFFAOYSA-N
XLogP2.68
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3949291
4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3363390
4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 4502378
4-butoxy-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 2958249
N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 3655401
3,4-dichloro-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 5114025
N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 4000680
4-propoxy-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3772412
2-[(4-propoxybenzoyl)carbamothioylamino]benzoate
CID 2294416
4-butoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 22775492
N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4938956
4-ethyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 22778153

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-4-propoxybenzamide (CID 4273650) is N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-4-propoxybenzamide?
The InChIKey is KEBLSOGLHZBSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S2/c1-3-16-30-18-10-8-17(9-11-18)21(27)24-22(31)23-19-6-4-5-7-20(19)25-12-14-26(15-13-25)32(2,28)29/h4-11H,3,12-16H2,1-2H3,(H2,23,24,27,31).
What are the key properties of N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-4-propoxybenzamide?
N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-4-propoxybenzamide has a molecular weight of 476.62 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 4273650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).