2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

C19H21ClN4O3S2 — CID 3656658

IUPAC2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C19H21ClN4O3S2/c1-29(26,27)24-12-10-23(11-13-24)15-8-6-14(7-9-15)21-19(28)22-18(25)16-4-2-3-5-17(16)20/h2-9H,10-13H2,1H3,(H2,21,22,25,28)
InChIKeyRBLIKTYNDXPABO-UHFFFAOYSA-N
MW452.99 g/mol
LogP2.55
Rot. Bonds4

About 2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 3656658) has the molecular formula C19H21ClN4O3S2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID3656658
Molecular FormulaC19H21ClN4O3S2
Molecular Weight452.99 g/mol
Exact Mass452.07
IUPAC Name2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C19H21ClN4O3S2/c1-29(26,27)24-12-10-23(11-13-24)15-8-6-14(7-9-15)21-19(28)22-18(25)16-4-2-3-5-17(16)20/h2-9H,10-13H2,1H3,(H2,21,22,25,28)
InChIKeyRBLIKTYNDXPABO-UHFFFAOYSA-N
XLogP2.55
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 52.55
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

5-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 3266339
2,3-dichloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4508991
2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334117
2-chloro-N-[3-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 110362862
2-fluoro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1087170
3-methyl-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 1397280
2-chloro-4-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1396003
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 1048483
2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913835
2-(2-methylphenoxy)-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]acetamide
CID 17110172
N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17318331
2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
CID 3306868

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (CID 3656658) is 2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Cl)cc2)CC1.
What is the InChIKey of 2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is RBLIKTYNDXPABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3S2/c1-29(26,27)24-12-10-23(11-13-24)15-8-6-14(7-9-15)21-19(28)22-18(25)16-4-2-3-5-17(16)20/h2-9H,10-13H2,1H3,(H2,21,22,25,28).
What are the key properties of 2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 452.99 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3656658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).