4-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide

C19H21FN4O3S2 — CID 4778202

IUPAC4-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C19H21FN4O3S2/c1-23-10-12-24(13-11-23)29(26,27)17-8-6-16(7-9-17)21-19(28)22-18(25)14-2-4-15(20)5-3-14/h2-9H,10-13H2,1H3,(H2,21,22,25,28)
InChIKeyMTGRNMPAOTYINS-UHFFFAOYSA-N
MW436.53 g/mol
LogP1.89
Rot. Bonds4

About 4-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide

4-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide (PubChem CID 4778202) has the molecular formula C19H21FN4O3S2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 4-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
PubChem CID4778202
Molecular FormulaC19H21FN4O3S2
Molecular Weight436.53 g/mol
Exact Mass436.10
IUPAC Name4-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C19H21FN4O3S2/c1-23-10-12-24(13-11-23)29(26,27)17-8-6-16(7-9-17)21-19(28)22-18(25)14-2-4-15(20)5-3-14/h2-9H,10-13H2,1H3,(H2,21,22,25,28)
InChIKeyMTGRNMPAOTYINS-UHFFFAOYSA-N
XLogP1.89
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 3387058
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide
CID 1226675
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2704882
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-propan-2-ylbenzamide
CID 17177406
4-fluoro-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 1010611
3-fluoro-4-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 37007638
N-(4-fluorophenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 1157332
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
4-(chloromethyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 169172264
1-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea;hydrochloride
CID 163329884
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-propan-2-yloxybenzamide
CID 4951892

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide?
The IUPAC name of 4-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide (CID 4778202) is 4-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide is CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 4-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide?
The InChIKey is MTGRNMPAOTYINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3S2/c1-23-10-12-24(13-11-23)29(26,27)17-8-6-16(7-9-17)21-19(28)22-18(25)14-2-4-15(20)5-3-14/h2-9H,10-13H2,1H3,(H2,21,22,25,28).
What are the key properties of 4-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide?
4-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide has a molecular weight of 436.53 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4778202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).