2-chloro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide

C12H15ClN2OS — CID 62949124

IUPAC2-chloro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide
SMILESCC1COCCN1c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C12H15ClN2OS/c1-8-7-16-5-4-15(8)9-2-3-10(12(14)17)11(13)6-9/h2-3,6,8H,4-5,7H2,1H3,(H2,14,17)
InChIKeyZXTGEAYRCOJTPC-UHFFFAOYSA-N
MW270.79 g/mol
LogP2.20
Rot. Bonds2

About 2-chloro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide

2-chloro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide (PubChem CID 62949124) has the molecular formula C12H15ClN2OS and a molecular weight of 270.79 g/mol. Its IUPAC name is 2-chloro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide
PubChem CID62949124
Molecular FormulaC12H15ClN2OS
Molecular Weight270.79 g/mol
Exact Mass270.06
IUPAC Name2-chloro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide
SMILESCC1COCCN1c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C12H15ClN2OS/c1-8-7-16-5-4-15(8)9-2-3-10(12(14)17)11(13)6-9/h2-3,6,8H,4-5,7H2,1H3,(H2,14,17)
InChIKeyZXTGEAYRCOJTPC-UHFFFAOYSA-N
XLogP2.20
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.79
LogP ≤ 52.20
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

2-fluoro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide
CID 115367942
2-chloro-4-(2-methylpiperidin-1-yl)benzenecarbothioamide
CID 62948273
2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzenecarbothioamide
CID 62948645
2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzenecarbothioamide
CID 81204035
2-bromo-4-(3-methylmorpholin-4-yl)benzenecarboximidamide
CID 107279128
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide
CID 62948305
2-chloro-4-(2-ethylpiperidin-1-yl)benzenecarbothioamide
CID 62946953
2-chloro-4-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzenecarbothioamide
CID 62948132
4-(azocan-1-yl)-2-chlorobenzenecarbothioamide
CID 62947615
3-methyl-4-(4-propan-2-ylphenyl)morpholine
CID 155453612
(3R)-3-methyl-4-(4-propan-2-ylphenyl)morpholine
CID 159859057
(3R)-4-(4-bromophenyl)-3-methylmorpholine
CID 134252905

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide (CID 62949124) is 2-chloro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide is CC1COCCN1c1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide?
The InChIKey is ZXTGEAYRCOJTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c1-8-7-16-5-4-15(8)9-2-3-10(12(14)17)11(13)6-9/h2-3,6,8H,4-5,7H2,1H3,(H2,14,17).
What are the key properties of 2-chloro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide?
2-chloro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide has a molecular weight of 270.79 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide is sourced from PubChem (CID 62949124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).