2,3-dichloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

C19H20Cl2N4OS — CID 4508991

IUPAC2,3-dichloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCN1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Cl)c3Cl)cc2)CC1
InChIInChI=1S/C19H20Cl2N4OS/c1-24-9-11-25(12-10-24)14-7-5-13(6-8-14)22-19(27)23-18(26)15-3-2-4-16(20)17(15)21/h2-8H,9-12H2,1H3,(H2,22,23,26,27)
InChIKeyQRFMNCAGZJOZKU-UHFFFAOYSA-N
MW423.37 g/mol
LogP3.87
Rot. Bonds3

About 2,3-dichloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

2,3-dichloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 4508991) has the molecular formula C19H20Cl2N4OS and a molecular weight of 423.37 g/mol. Its IUPAC name is 2,3-dichloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID4508991
Molecular FormulaC19H20Cl2N4OS
Molecular Weight423.37 g/mol
Exact Mass422.07
IUPAC Name2,3-dichloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCN1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Cl)c3Cl)cc2)CC1
InChIInChI=1S/C19H20Cl2N4OS/c1-24-9-11-25(12-10-24)14-7-5-13(6-8-14)22-19(27)23-18(26)15-3-2-4-16(20)17(15)21/h2-8H,9-12H2,1H3,(H2,22,23,26,27)
InChIKeyQRFMNCAGZJOZKU-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

2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3656658
N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 4508683
2-chloro-5-[(2,3-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 4506898
4-iodo-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 17116403
2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334117
5-chloro-N-[[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17334641
2,3-dichloro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 4516362
N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 17100035
2,3-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 4503106
2-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-iodobenzamide
CID 17318345
2-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 4501591
2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913835

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2,3-dichloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (CID 4508991) is 2,3-dichloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is CN1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Cl)c3Cl)cc2)CC1.
What is the InChIKey of 2,3-dichloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is QRFMNCAGZJOZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4OS/c1-24-9-11-25(12-10-24)14-7-5-13(6-8-14)22-19(27)23-18(26)15-3-2-4-16(20)17(15)21/h2-8H,9-12H2,1H3,(H2,22,23,26,27).
What are the key properties of 2,3-dichloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
2,3-dichloro-N-[[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 2,3-dichloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4508991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).