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

C17H25ClN4OS — CID 3483865

IUPACN-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCN(CC)CC1
InChIInChI=1S/C17H25ClN4OS/c1-3-6-15(23)20-17(24)19-14-8-5-7-13(18)16(14)22-11-9-21(4-2)10-12-22/h5,7-8H,3-4,6,9-12H2,1-2H3,(H2,19,20,23,24)
InChIKeySUAWIFMQUKFFLJ-UHFFFAOYSA-N
MW368.93 g/mol
LogP3.10
Rot. Bonds5

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

N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]butanamide (PubChem CID 3483865) has the molecular formula C17H25ClN4OS and a molecular weight of 368.93 g/mol. Its IUPAC name is N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
PubChem CID3483865
Molecular FormulaC17H25ClN4OS
Molecular Weight368.93 g/mol
Exact Mass368.14
IUPAC NameN-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCN(CC)CC1
InChIInChI=1S/C17H25ClN4OS/c1-3-6-15(23)20-17(24)19-14-8-5-7-13(18)16(14)22-11-9-21(4-2)10-12-22/h5,7-8H,3-4,6,9-12H2,1-2H3,(H2,19,20,23,24)
InChIKeySUAWIFMQUKFFLJ-UHFFFAOYSA-N
XLogP3.10
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.93
LogP ≤ 53.10
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-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]butanamide
CID 952456
4-bromo-N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4566183
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]butanamide
CID 17018500
N-[(3-chloro-2-methylphenyl)carbamothioyl]butanamide
CID 916614
5-chloro-N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 4653783
2-(4-chlorophenyl)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 3933868
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-methoxybenzamide
CID 5030809
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-naphthalen-1-yloxyacetamide
CID 2963756
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide
CID 5021302
N-(3-chloro-2-pyrrolidin-1-ylphenyl)propanamide
CID 4308425
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-(2-oxopyrimidin-1-yl)acetamide
CID 50954788
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 2996595

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]butanamide?
The IUPAC name of N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]butanamide (CID 3483865) is N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]butanamide.
What is the SMILES notation for N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]butanamide?
The canonical SMILES for N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1cccc(Cl)c1N1CCN(CC)CC1.
What is the InChIKey of N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]butanamide?
The InChIKey is SUAWIFMQUKFFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4OS/c1-3-6-15(23)20-17(24)19-14-8-5-7-13(18)16(14)22-11-9-21(4-2)10-12-22/h5,7-8H,3-4,6,9-12H2,1-2H3,(H2,19,20,23,24).
What are the key properties of N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]butanamide?
N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]butanamide has a molecular weight of 368.93 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 3483865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).