N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperazine-1-carbothioamide

C16H23ClN4O3S2 — CID 4194678

IUPACN-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1
InChIInChI=1S/C16H23ClN4O3S2/c1-19-4-6-20(7-5-19)16(25)18-15-12-13(2-3-14(15)17)26(22,23)21-8-10-24-11-9-21/h2-3,12H,4-11H2,1H3,(H,18,25)
InChIKeyFSQYLEAUOVEGGU-UHFFFAOYSA-N
MW418.97 g/mol
LogP1.31
Rot. Bonds3

About N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperazine-1-carbothioamide

N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperazine-1-carbothioamide (PubChem CID 4194678) has the molecular formula C16H23ClN4O3S2 and a molecular weight of 418.97 g/mol. Its IUPAC name is N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperazine-1-carbothioamide
PubChem CID4194678
Molecular FormulaC16H23ClN4O3S2
Molecular Weight418.97 g/mol
Exact Mass418.09
IUPAC NameN-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1
InChIInChI=1S/C16H23ClN4O3S2/c1-19-4-6-20(7-5-19)16(25)18-15-12-13(2-3-14(15)17)26(22,23)21-8-10-24-11-9-21/h2-3,12H,4-11H2,1H3,(H,18,25)
InChIKeyFSQYLEAUOVEGGU-UHFFFAOYSA-N
XLogP1.31
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 1246099
1-[5-[(4-Chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 3578672
1-[3-[(2-Chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-prop-2-enylthiourea
CID 3635236
1-(2-Methoxyethyl)-3-(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylphenyl)thiourea
CID 4639272
1-[3-[(4-Chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]-3-(2-methoxyethyl)thiourea
CID 4854225
N-(2-chlorophenyl)-4-(phenylsulfonyl)piperazine-1-carbothioamide
CID 20180747
1-(2-Chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-morpholin-4-ylphenyl)thiourea
CID 3317823
1-(4-Chloro-3-morpholin-4-ylsulfonylphenyl)-3-prop-2-enylthiourea
CID 3909699
Ethyl 4-[(2-chloro-5-morpholin-4-ylsulfonylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 4176209
3-(2-Chloro-5-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea
CID 4557000
1-[5-[(4-Chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]-3-cyclopropylthiourea
CID 4662395
1-(2-Chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
CID 3882198

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperazine-1-carbothioamide?
The IUPAC name of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperazine-1-carbothioamide (CID 4194678) is N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperazine-1-carbothioamide is CN1CCN(C(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1.
What is the InChIKey of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperazine-1-carbothioamide?
The InChIKey is FSQYLEAUOVEGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O3S2/c1-19-4-6-20(7-5-19)16(25)18-15-12-13(2-3-14(15)17)26(22,23)21-8-10-24-11-9-21/h2-3,12H,4-11H2,1H3,(H,18,25).
What are the key properties of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperazine-1-carbothioamide?
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperazine-1-carbothioamide has a molecular weight of 418.97 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-4-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 4194678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).