2-chloro-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide

C20H22ClN3O2S — CID 3511089

IUPAC2-chloro-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)c(Cl)c1
InChIInChI=1S/C20H22ClN3O2S/c1-14-2-7-17(18(21)12-14)19(25)23-20(27)22-16-5-3-15(4-6-16)13-24-8-10-26-11-9-24/h2-7,12H,8-11,13H2,1H3,(H2,22,23,25,27)
InChIKeyKTRKRIFYTBJTHJ-UHFFFAOYSA-N
MW403.94 g/mol
LogP3.61
Rot. Bonds4

About 2-chloro-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide

2-chloro-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide (PubChem CID 3511089) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide
PubChem CID3511089
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name2-chloro-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)c(Cl)c1
InChIInChI=1S/C20H22ClN3O2S/c1-14-2-7-17(18(21)12-14)19(25)23-20(27)22-16-5-3-15(4-6-16)13-24-8-10-26-11-9-24/h2-7,12H,8-11,13H2,1H3,(H2,22,23,25,27)
InChIKeyKTRKRIFYTBJTHJ-UHFFFAOYSA-N
XLogP3.61
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 979219
2,4-dichloro-N-[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl]benzamide
CID 108754497
2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
CID 3306868
2-chloro-4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635327
2-(4-methylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide
CID 3511248
2-(3,5-dimethylphenoxy)-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]acetamide
CID 3515885
4-ethoxy-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 979170
2,4-dichloro-N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1343028
2-chloro-4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 5088986
4-methyl-N-[4-(1,4-oxazepan-4-ylmethyl)phenyl]benzamide
CID 166858230
1-(3,5-dimethylphenyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
CID 8600037
(2,4-dimethylphenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724237

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide (CID 3511089) is 2-chloro-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCOCC3)cc2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is KTRKRIFYTBJTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-14-2-7-17(18(21)12-14)19(25)23-20(27)22-16-5-3-15(4-6-16)13-24-8-10-26-11-9-24/h2-7,12H,8-11,13H2,1H3,(H2,22,23,25,27).
What are the key properties of 2-chloro-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide?
2-chloro-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 403.94 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3511089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).