(3,5-dichloro-2-methoxyphenyl)-morpholin-4-ylmethanethione

C12H13Cl2NO2S — CID 3274273

IUPAC(3,5-dichloro-2-methoxyphenyl)-morpholin-4-ylmethanethione
SMILESCOc1c(Cl)cc(Cl)cc1C(=S)N1CCOCC1
InChIInChI=1S/C12H13Cl2NO2S/c1-16-11-9(6-8(13)7-10(11)14)12(18)15-2-4-17-5-3-15/h6-7H,2-5H2,1H3
InChIKeyHIYDHDGWSGWZJK-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.01
Rot. Bonds2

About (3,5-dichloro-2-methoxyphenyl)-morpholin-4-ylmethanethione

(3,5-dichloro-2-methoxyphenyl)-morpholin-4-ylmethanethione (PubChem CID 3274273) has the molecular formula C12H13Cl2NO2S and a molecular weight of 306.21 g/mol. Its IUPAC name is (3,5-dichloro-2-methoxyphenyl)-morpholin-4-ylmethanethione.

Molecular Properties

Compound Name(3,5-dichloro-2-methoxyphenyl)-morpholin-4-ylmethanethione
PubChem CID3274273
Molecular FormulaC12H13Cl2NO2S
Molecular Weight306.21 g/mol
Exact Mass305.00
IUPAC Name(3,5-dichloro-2-methoxyphenyl)-morpholin-4-ylmethanethione
SMILESCOc1c(Cl)cc(Cl)cc1C(=S)N1CCOCC1
InChIInChI=1S/C12H13Cl2NO2S/c1-16-11-9(6-8(13)7-10(11)14)12(18)15-2-4-17-5-3-15/h6-7H,2-5H2,1H3
InChIKeyHIYDHDGWSGWZJK-UHFFFAOYSA-N
XLogP3.01
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

morpholin-4-yl-(2,4,5-trimethoxyphenyl)methanethione
CID 975910
methyl 4-(3,5-dichloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803307
(5-chloro-2-hydroxyphenyl)-morpholin-4-ylmethanethione
CID 135635018
(3,5-dichloro-2-methoxyphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 110763055
4-(3,5-dichloro-2-methoxyphenyl)sulfonylmorpholine
CID 110758541
[4-chloro-2-(morpholine-4-carbothioyl)phenyl] 2,5-dichlorobenzoate
CID 1329344
4-[1-(3,5-dichloro-2-methoxyphenoxy)propyl]morpholine
CID 154101091
3,5-dichloro-2-methoxy-N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 3939411
1-[4-(3,5-dichloro-2-methoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110800255
2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid
CID 82296770
3,5-dichloro-2-methoxy-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide
CID 17112069
[5-(2,5-dichlorophenyl)furan-2-yl]-morpholin-4-ylmethanethione
CID 786411

Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-2-methoxyphenyl)-morpholin-4-ylmethanethione?
The IUPAC name of (3,5-dichloro-2-methoxyphenyl)-morpholin-4-ylmethanethione (CID 3274273) is (3,5-dichloro-2-methoxyphenyl)-morpholin-4-ylmethanethione.
What is the SMILES notation for (3,5-dichloro-2-methoxyphenyl)-morpholin-4-ylmethanethione?
The canonical SMILES for (3,5-dichloro-2-methoxyphenyl)-morpholin-4-ylmethanethione is COc1c(Cl)cc(Cl)cc1C(=S)N1CCOCC1.
What is the InChIKey of (3,5-dichloro-2-methoxyphenyl)-morpholin-4-ylmethanethione?
The InChIKey is HIYDHDGWSGWZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO2S/c1-16-11-9(6-8(13)7-10(11)14)12(18)15-2-4-17-5-3-15/h6-7H,2-5H2,1H3.
What are the key properties of (3,5-dichloro-2-methoxyphenyl)-morpholin-4-ylmethanethione?
(3,5-dichloro-2-methoxyphenyl)-morpholin-4-ylmethanethione has a molecular weight of 306.21 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-2-methoxyphenyl)-morpholin-4-ylmethanethione is sourced from PubChem (CID 3274273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).