4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

C24H31ClN4OS — CID 3991845

IUPAC4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)cc2Cl)CC1
InChIInChI=1S/C24H31ClN4OS/c1-5-28-12-14-29(15-13-28)21-11-10-19(16-20(21)25)26-23(31)27-22(30)17-6-8-18(9-7-17)24(2,3)4/h6-11,16H,5,12-15H2,1-4H3,(H2,26,27,30,31)
InChIKeyOFYNQNFKDNREKO-UHFFFAOYSA-N
MW459.06 g/mol
LogP4.91
Rot. Bonds4

About 4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 3991845) has the molecular formula C24H31ClN4OS and a molecular weight of 459.06 g/mol. Its IUPAC name is 4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID3991845
Molecular FormulaC24H31ClN4OS
Molecular Weight459.06 g/mol
Exact Mass458.19
IUPAC Name4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)cc2Cl)CC1
InChIInChI=1S/C24H31ClN4OS/c1-5-28-12-14-29(15-13-28)21-11-10-19(16-20(21)25)26-23(31)27-22(30)17-6-8-18(9-7-17)24(2,3)4/h6-11,16H,5,12-15H2,1-4H3,(H2,26,27,30,31)
InChIKeyOFYNQNFKDNREKO-UHFFFAOYSA-N
XLogP4.91
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.06
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17317777
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide
CID 1395560
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 4303430
4-chloro-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 2976557
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3879741
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-iodobenzamide
CID 17317554
5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 4272270
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-4-fluorobenzamide
CID 2910752
(E)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17110223
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17116013
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 17116062
2-(1-adamantyl)-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]acetamide
CID 3893873

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (CID 3991845) is 4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)cc2Cl)CC1.
What is the InChIKey of 4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is OFYNQNFKDNREKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4OS/c1-5-28-12-14-29(15-13-28)21-11-10-19(16-20(21)25)26-23(31)27-22(30)17-6-8-18(9-7-17)24(2,3)4/h6-11,16H,5,12-15H2,1-4H3,(H2,26,27,30,31).
What are the key properties of 4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 459.06 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3991845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).