N-(3-chlorophenyl)morpholine-4-carbothioamide

C11H13ClN2OS — CID 876893

IUPACN-(3-chlorophenyl)morpholine-4-carbothioamide
SMILESS=C(Nc1cccc(Cl)c1)N1CCOCC1
InChIInChI=1S/C11H13ClN2OS/c12-9-2-1-3-10(8-9)13-11(16)14-4-6-15-7-5-14/h1-3,8H,4-7H2,(H,13,16)
InChIKeyOBGABQDALBVBHV-UHFFFAOYSA-N
MW256.76 g/mol
LogP2.37
Rot. Bonds1

About N-(3-chlorophenyl)morpholine-4-carbothioamide

N-(3-chlorophenyl)morpholine-4-carbothioamide (PubChem CID 876893) has the molecular formula C11H13ClN2OS and a molecular weight of 256.76 g/mol. Its IUPAC name is N-(3-chlorophenyl)morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)morpholine-4-carbothioamide
PubChem CID876893
Molecular FormulaC11H13ClN2OS
Molecular Weight256.76 g/mol
Exact Mass256.04
IUPAC NameN-(3-chlorophenyl)morpholine-4-carbothioamide
SMILESS=C(Nc1cccc(Cl)c1)N1CCOCC1
InChIInChI=1S/C11H13ClN2OS/c12-9-2-1-3-10(8-9)13-11(16)14-4-6-15-7-5-14/h1-3,8H,4-7H2,(H,13,16)
InChIKeyOBGABQDALBVBHV-UHFFFAOYSA-N
XLogP2.37
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 52.37
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

CID 759971
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CID 707647
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CID 108661
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CID 3863406
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CID 1809198
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CID 722642
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CID 846189
CID 846189
CID 2877030
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CID 668271
CID 668271
CID 841905
CID 841905
CID 881841
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CID 350216
CID 350216

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)morpholine-4-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)morpholine-4-carbothioamide (CID 876893) is N-(3-chlorophenyl)morpholine-4-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)morpholine-4-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)morpholine-4-carbothioamide is S=C(Nc1cccc(Cl)c1)N1CCOCC1.
What is the InChIKey of N-(3-chlorophenyl)morpholine-4-carbothioamide?
The InChIKey is OBGABQDALBVBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2OS/c12-9-2-1-3-10(8-9)13-11(16)14-4-6-15-7-5-14/h1-3,8H,4-7H2,(H,13,16).
What are the key properties of N-(3-chlorophenyl)morpholine-4-carbothioamide?
N-(3-chlorophenyl)morpholine-4-carbothioamide has a molecular weight of 256.76 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)morpholine-4-carbothioamide is sourced from PubChem (CID 876893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).