N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide

C19H27ClN4O2S — CID 5041577

IUPACN-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
SMILESCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)CC(C)C)CC1
InChIInChI=1S/C19H27ClN4O2S/c1-4-18(26)24-9-7-23(8-10-24)16-6-5-14(20)12-15(16)21-19(27)22-17(25)11-13(2)3/h5-6,12-13H,4,7-11H2,1-3H3,(H2,21,22,25,27)
InChIKeySPEYSKUMRFSMGC-UHFFFAOYSA-N
MW410.97 g/mol
LogP3.26
Rot. Bonds5

About N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide

N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide (PubChem CID 5041577) has the molecular formula C19H27ClN4O2S and a molecular weight of 410.97 g/mol. Its IUPAC name is N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
PubChem CID5041577
Molecular FormulaC19H27ClN4O2S
Molecular Weight410.97 g/mol
Exact Mass410.15
IUPAC NameN-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
SMILESCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)CC(C)C)CC1
InChIInChI=1S/C19H27ClN4O2S/c1-4-18(26)24-9-7-23(8-10-24)16-6-5-14(20)12-15(16)21-19(27)22-17(25)11-13(2)3/h5-6,12-13H,4,7-11H2,1-3H3,(H2,21,22,25,27)
InChIKeySPEYSKUMRFSMGC-UHFFFAOYSA-N
XLogP3.26
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.97
LogP ≤ 53.26
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-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]propanamide
CID 17091961
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 3930296
N-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 25239469
2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4291948
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 3619816
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 17091965
N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-methylbutanamide
CID 22778247
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-methylbutanamide
CID 17066063
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide
CID 17091928
2-methyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide
CID 17100668
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3,5-dichloro-4-methoxybenzamide
CID 17091941
5-(3-chloro-4-methylphenyl)-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 5233730

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide (CID 5041577) is N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide is CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)CC(C)C)CC1.
What is the InChIKey of N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide?
The InChIKey is SPEYSKUMRFSMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN4O2S/c1-4-18(26)24-9-7-23(8-10-24)16-6-5-14(20)12-15(16)21-19(27)22-17(25)11-13(2)3/h5-6,12-13H,4,7-11H2,1-3H3,(H2,21,22,25,27).
What are the key properties of N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide?
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide has a molecular weight of 410.97 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 5041577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).