4-carbamothioyl-N-(2-thiomorpholin-4-ylethyl)benzamide

C14H19N3OS2 — CID 106325595

IUPAC4-carbamothioyl-N-(2-thiomorpholin-4-ylethyl)benzamide
SMILESNC(=S)c1ccc(C(=O)NCCN2CCSCC2)cc1
InChIInChI=1S/C14H19N3OS2/c15-13(19)11-1-3-12(4-2-11)14(18)16-5-6-17-7-9-20-10-8-17/h1-4H,5-10H2,(H2,15,19)(H,16,18)
InChIKeyQJXKGNDQAXPUIV-UHFFFAOYSA-N
MW309.46 g/mol
LogP1.10
Rot. Bonds5

About 4-carbamothioyl-N-(2-thiomorpholin-4-ylethyl)benzamide

4-carbamothioyl-N-(2-thiomorpholin-4-ylethyl)benzamide (PubChem CID 106325595) has the molecular formula C14H19N3OS2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 4-carbamothioyl-N-(2-thiomorpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-carbamothioyl-N-(2-thiomorpholin-4-ylethyl)benzamide
PubChem CID106325595
Molecular FormulaC14H19N3OS2
Molecular Weight309.46 g/mol
Exact Mass309.10
IUPAC Name4-carbamothioyl-N-(2-thiomorpholin-4-ylethyl)benzamide
SMILESNC(=S)c1ccc(C(=O)NCCN2CCSCC2)cc1
InChIInChI=1S/C14H19N3OS2/c15-13(19)11-1-3-12(4-2-11)14(18)16-5-6-17-7-9-20-10-8-17/h1-4H,5-10H2,(H2,15,19)(H,16,18)
InChIKeyQJXKGNDQAXPUIV-UHFFFAOYSA-N
XLogP1.10
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-thiomorpholin-4-ylethylcarbamoyl)benzoic acid
CID 106305212
4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide
CID 43290506
2,3-dihydroxy-N-(2-thiomorpholin-4-ylethyl)benzamide
CID 107325487
4-N-[2-[4-(4-carbamoylbenzoyl)piperazin-1-yl]ethyl]benzene-1,4-dicarboxamide
CID 166208512
4-fluoro-N-(2-piperazin-1-ylethyl)benzamide
CID 10753244
4-oxo-N-(2-thiomorpholin-4-ylethyl)-5H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 68502159
N-(4-amino-4-oxobutyl)-4-carbamothioylbenzamide
CID 60863237
2-amino-6-ethyl-N-(2-thiomorpholin-4-ylethyl)pyridine-4-carboxamide
CID 106327147
2-chloro-6-hydrazinyl-N-(2-thiomorpholin-4-ylethyl)pyridine-4-carboxamide
CID 106327248
N-(2-thiomorpholin-4-ylethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 106325156
4-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325856
3-amino-N-ethyl-4-(2-thiomorpholin-4-ylethylamino)benzamide
CID 106324843

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-(2-thiomorpholin-4-ylethyl)benzamide?
The IUPAC name of 4-carbamothioyl-N-(2-thiomorpholin-4-ylethyl)benzamide (CID 106325595) is 4-carbamothioyl-N-(2-thiomorpholin-4-ylethyl)benzamide.
What is the SMILES notation for 4-carbamothioyl-N-(2-thiomorpholin-4-ylethyl)benzamide?
The canonical SMILES for 4-carbamothioyl-N-(2-thiomorpholin-4-ylethyl)benzamide is NC(=S)c1ccc(C(=O)NCCN2CCSCC2)cc1.
What is the InChIKey of 4-carbamothioyl-N-(2-thiomorpholin-4-ylethyl)benzamide?
The InChIKey is QJXKGNDQAXPUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS2/c15-13(19)11-1-3-12(4-2-11)14(18)16-5-6-17-7-9-20-10-8-17/h1-4H,5-10H2,(H2,15,19)(H,16,18).
What are the key properties of 4-carbamothioyl-N-(2-thiomorpholin-4-ylethyl)benzamide?
4-carbamothioyl-N-(2-thiomorpholin-4-ylethyl)benzamide has a molecular weight of 309.46 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-(2-thiomorpholin-4-ylethyl)benzamide is sourced from PubChem (CID 106325595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).