3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

C19H20Cl2N4OS — CID 22777943

IUPAC3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCN1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Cl)c3)cc2Cl)CC1
InChIInChI=1S/C19H20Cl2N4OS/c1-24-7-9-25(10-8-24)17-6-5-15(12-16(17)21)22-19(27)23-18(26)13-3-2-4-14(20)11-13/h2-6,11-12H,7-10H2,1H3,(H2,22,23,26,27)
InChIKeyHQIBPUNTPRNFIO-UHFFFAOYSA-N
MW423.37 g/mol
LogP3.87
Rot. Bonds3

About 3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 22777943) has the molecular formula C19H20Cl2N4OS and a molecular weight of 423.37 g/mol. Its IUPAC name is 3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID22777943
Molecular FormulaC19H20Cl2N4OS
Molecular Weight423.37 g/mol
Exact Mass422.07
IUPAC Name3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCN1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Cl)c3)cc2Cl)CC1
InChIInChI=1S/C19H20Cl2N4OS/c1-24-7-9-25(10-8-24)17-6-5-15(12-16(17)21)22-19(27)23-18(26)13-3-2-4-14(20)11-13/h2-6,11-12H,7-10H2,1H3,(H2,22,23,26,27)
InChIKeyHQIBPUNTPRNFIO-UHFFFAOYSA-N
XLogP3.87
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 53.87
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-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-iodobenzamide
CID 17116380
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-bromobenzamide
CID 17116163
2-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-iodobenzamide
CID 17318345
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 17102762
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
CID 2281641
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
CID 4222136
N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17318351
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-iodobenzamide
CID 4024109
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-fluorobenzamide
CID 17110010
N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17110190
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17116177
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbenzamide
CID 3334564

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (CID 22777943) is 3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is CN1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Cl)c3)cc2Cl)CC1.
What is the InChIKey of 3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is HQIBPUNTPRNFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4OS/c1-24-7-9-25(10-8-24)17-6-5-15(12-16(17)21)22-19(27)23-18(26)13-3-2-4-14(20)11-13/h2-6,11-12H,7-10H2,1H3,(H2,22,23,26,27).
What are the key properties of 3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 423.37 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 22777943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).