N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide

C23H29ClN4O2S — CID 4303430

IUPACN-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCCN1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OC(C)C)c3)cc2Cl)CC1
InChIInChI=1S/C23H29ClN4O2S/c1-4-27-10-12-28(13-11-27)21-9-8-18(15-20(21)24)25-23(31)26-22(29)17-6-5-7-19(14-17)30-16(2)3/h5-9,14-16H,4,10-13H2,1-3H3,(H2,25,26,29,31)
InChIKeyRELBDKVKKRNHEX-UHFFFAOYSA-N
MW461.03 g/mol
LogP4.40
Rot. Bonds6

About N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide

N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide (PubChem CID 4303430) has the molecular formula C23H29ClN4O2S and a molecular weight of 461.03 g/mol. Its IUPAC name is N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
PubChem CID4303430
Molecular FormulaC23H29ClN4O2S
Molecular Weight461.03 g/mol
Exact Mass460.17
IUPAC NameN-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCCN1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OC(C)C)c3)cc2Cl)CC1
InChIInChI=1S/C23H29ClN4O2S/c1-4-27-10-12-28(13-11-27)21-9-8-18(15-20(21)24)25-23(31)26-22(29)17-6-5-7-19(14-17)30-16(2)3/h5-9,14-16H,4,10-13H2,1-3H3,(H2,25,26,29,31)
InChIKeyRELBDKVKKRNHEX-UHFFFAOYSA-N
XLogP4.40
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.03
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17116177
4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3991845
2-chloro-4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 3737122
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide
CID 1395560
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17116179
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17317531
3-butoxy-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 3334114
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3879741
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 3908527
3-butoxy-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110239
3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 22777943
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 3712243

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The IUPAC name of N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide (CID 4303430) is N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The canonical SMILES for N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide is CCN1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OC(C)C)c3)cc2Cl)CC1.
What is the InChIKey of N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
The InChIKey is RELBDKVKKRNHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2S/c1-4-27-10-12-28(13-11-27)21-9-8-18(15-20(21)24)25-23(31)26-22(29)17-6-5-7-19(14-17)30-16(2)3/h5-9,14-16H,4,10-13H2,1-3H3,(H2,25,26,29,31).
What are the key properties of N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide?
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide has a molecular weight of 461.03 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide is sourced from PubChem (CID 4303430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).