5-chloro-2-morpholin-4-ylbenzenecarbothioamide

C11H13ClN2OS — CID 62492802

IUPAC5-chloro-2-morpholin-4-ylbenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1N1CCOCC1
InChIInChI=1S/C11H13ClN2OS/c12-8-1-2-10(9(7-8)11(13)16)14-3-5-15-6-4-14/h1-2,7H,3-6H2,(H2,13,16)
InChIKeyAXDAKOKGUWEJOK-UHFFFAOYSA-N
MW256.76 g/mol
LogP1.81
Rot. Bonds2

About 5-chloro-2-morpholin-4-ylbenzenecarbothioamide

5-chloro-2-morpholin-4-ylbenzenecarbothioamide (PubChem CID 62492802) has the molecular formula C11H13ClN2OS and a molecular weight of 256.76 g/mol. Its IUPAC name is 5-chloro-2-morpholin-4-ylbenzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-morpholin-4-ylbenzenecarbothioamide
PubChem CID62492802
Molecular FormulaC11H13ClN2OS
Molecular Weight256.76 g/mol
Exact Mass256.04
IUPAC Name5-chloro-2-morpholin-4-ylbenzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1N1CCOCC1
InChIInChI=1S/C11H13ClN2OS/c12-8-1-2-10(9(7-8)11(13)16)14-3-5-15-6-4-14/h1-2,7H,3-6H2,(H2,13,16)
InChIKeyAXDAKOKGUWEJOK-UHFFFAOYSA-N
XLogP1.81
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-pyrrolidin-1-ylbenzenecarbothioamide
CID 62494678
2-(azepan-1-yl)-5-chlorobenzenecarbothioamide
CID 62494679
5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
CID 55078417
2-amino-1-(5-chloro-2-morpholin-4-ylphenyl)ethanone
CID 117390088
5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
CID 103495712
5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide
CID 62890191
5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide
CID 107455133
1-(2-carbamothioyl-4-chlorophenyl)-N-methylpiperidine-4-carboxamide
CID 62493518
2-(azocan-1-yl)-4-chlorobenzenecarbothioamide
CID 63082355
4-(2-carbamothioyl-4-chlorophenyl)-N-methylmorpholine-3-carboxamide
CID 83098502
1-(2-carbamothioyl-4-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318502
5-chloro-2-(1,4-oxazepan-4-yl)aniline
CID 62987959

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-morpholin-4-ylbenzenecarbothioamide?
The IUPAC name of 5-chloro-2-morpholin-4-ylbenzenecarbothioamide (CID 62492802) is 5-chloro-2-morpholin-4-ylbenzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-morpholin-4-ylbenzenecarbothioamide?
The canonical SMILES for 5-chloro-2-morpholin-4-ylbenzenecarbothioamide is NC(=S)c1cc(Cl)ccc1N1CCOCC1.
What is the InChIKey of 5-chloro-2-morpholin-4-ylbenzenecarbothioamide?
The InChIKey is AXDAKOKGUWEJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2OS/c12-8-1-2-10(9(7-8)11(13)16)14-3-5-15-6-4-14/h1-2,7H,3-6H2,(H2,13,16).
What are the key properties of 5-chloro-2-morpholin-4-ylbenzenecarbothioamide?
5-chloro-2-morpholin-4-ylbenzenecarbothioamide has a molecular weight of 256.76 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-morpholin-4-ylbenzenecarbothioamide is sourced from PubChem (CID 62492802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).