4-chloro-N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

C18H14ClN5O3S2 — CID 15650516

IUPAC4-chloro-N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN5O3S2/c19-13-4-2-12(3-5-13)16(25)23-18(28)22-14-6-8-15(9-7-14)29(26,27)24-17-20-10-1-11-21-17/h1-11H,(H,20,21,24)(H2,22,23,25,28)
InChIKeyHNXRNVIOVADQKE-UHFFFAOYSA-N
MW447.93 g/mol
LogP3.06
Rot. Bonds5

About 4-chloro-N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

4-chloro-N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 15650516) has the molecular formula C18H14ClN5O3S2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 4-chloro-N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID15650516
Molecular FormulaC18H14ClN5O3S2
Molecular Weight447.93 g/mol
Exact Mass447.02
IUPAC Name4-chloro-N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN5O3S2/c19-13-4-2-12(3-5-13)16(25)23-18(28)22-14-6-8-15(9-7-14)29(26,27)24-17-20-10-1-11-21-17/h1-11H,(H,20,21,24)(H2,22,23,25,28)
InChIKeyHNXRNVIOVADQKE-UHFFFAOYSA-N
XLogP3.06
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(Pyrimidin-2-ylsulfamoyl)-phenyl]-benzamide
CID 1084460
N-[[4-[[(3-chlorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide
CID 145976744
N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-2-phenylacetamide
CID 1218957
N-[4-({4-[(E)-2-(4-chlorophenyl)ethenyl]pyrimidin-2-yl}sulfamoyl)phenyl]acetamide
CID 5730631
4-[(E)-[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]azo]-N-pyrimidin-2-yl-benzenesulfonamide
CID 335987
(E)-3-(2-chlorophenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 1105815
3-(4-Chlorophenyl)-N-(4-((2-pyrimidinylamino)sulfonyl)phenyl)acrylamide
CID 1115931
4-({[(3-bromobenzoyl)amino]carbothioyl}amino)-N-(2-pyrimidinyl)benzenesulfonamide
CID 1816923
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N,N-diethylbenzenesulfonamide
CID 56946695
6-(4-Chlorophenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 135382280
3,5-dinitro-N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 145953531
N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]heptanamide
CID 145960553

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 15650516) is 4-chloro-N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is HNXRNVIOVADQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O3S2/c19-13-4-2-12(3-5-13)16(25)23-18(28)22-14-6-8-15(9-7-14)29(26,27)24-17-20-10-1-11-21-17/h1-11H,(H,20,21,24)(H2,22,23,25,28).
What are the key properties of 4-chloro-N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
4-chloro-N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 447.93 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 15650516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).