N-(3,4-dichlorophenyl)morpholine-4-carbothioamide

C11H12Cl2N2OS — CID 773259

IUPACN-(3,4-dichlorophenyl)morpholine-4-carbothioamide
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C11H12Cl2N2OS/c12-9-2-1-8(7-10(9)13)14-11(17)15-3-5-16-6-4-15/h1-2,7H,3-6H2,(H,14,17)
InChIKeyNHZJPYQLZMECFJ-UHFFFAOYSA-N
MW291.20 g/mol
LogP3.02
Rot. Bonds1

About N-(3,4-dichlorophenyl)morpholine-4-carbothioamide

N-(3,4-dichlorophenyl)morpholine-4-carbothioamide (PubChem CID 773259) has the molecular formula C11H12Cl2N2OS and a molecular weight of 291.20 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)morpholine-4-carbothioamide
PubChem CID773259
Molecular FormulaC11H12Cl2N2OS
Molecular Weight291.20 g/mol
Exact Mass290.00
IUPAC NameN-(3,4-dichlorophenyl)morpholine-4-carbothioamide
SMILESS=C(Nc1ccc(Cl)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C11H12Cl2N2OS/c12-9-2-1-8(7-10(9)13)14-11(17)15-3-5-16-6-4-15/h1-2,7H,3-6H2,(H,14,17)
InChIKeyNHZJPYQLZMECFJ-UHFFFAOYSA-N
XLogP3.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide
CID 4744709
N-phenylmorpholine-4-carbothioamide
CID 139054920
N-(3,4-dichlorophenyl)-4-morpholin-4-yl-4-oxobutanamide
CID 6456922
N-(3,4-dichlorophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1333024
2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid
CID 143208421
N-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide
CID 3600467
4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19655017
4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide
CID 3383275
N-(3,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19289339
4-[bis(4-fluorophenyl)methyl]-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 4986062
1-N,4-N-bis(3,4-dichlorophenyl)-2-methylpiperazine-1,4-dicarbothioamide
CID 20788469
N-(4-bromo-3-chlorophenyl)piperidine-1-carbothioamide
CID 2725349

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)morpholine-4-carbothioamide?
The IUPAC name of N-(3,4-dichlorophenyl)morpholine-4-carbothioamide (CID 773259) is N-(3,4-dichlorophenyl)morpholine-4-carbothioamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)morpholine-4-carbothioamide?
The canonical SMILES for N-(3,4-dichlorophenyl)morpholine-4-carbothioamide is S=C(Nc1ccc(Cl)c(Cl)c1)N1CCOCC1.
What is the InChIKey of N-(3,4-dichlorophenyl)morpholine-4-carbothioamide?
The InChIKey is NHZJPYQLZMECFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2OS/c12-9-2-1-8(7-10(9)13)14-11(17)15-3-5-16-6-4-15/h1-2,7H,3-6H2,(H,14,17).
What are the key properties of N-(3,4-dichlorophenyl)morpholine-4-carbothioamide?
N-(3,4-dichlorophenyl)morpholine-4-carbothioamide has a molecular weight of 291.20 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)morpholine-4-carbothioamide is sourced from PubChem (CID 773259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).