N-(4-carbamoylphenyl)-5-oxothiomorpholine-3-carboxamide

C12H13N3O3S — CID 110695567

IUPACN-(4-carbamoylphenyl)-5-oxothiomorpholine-3-carboxamide
SMILESNC(=O)c1ccc(NC(=O)C2CSCC(=O)N2)cc1
InChIInChI=1S/C12H13N3O3S/c13-11(17)7-1-3-8(4-2-7)14-12(18)9-5-19-6-10(16)15-9/h1-4,9H,5-6H2,(H2,13,17)(H,14,18)(H,15,16)
InChIKeyBVONCVRMXUAROL-UHFFFAOYSA-N
MW279.32 g/mol
LogP-0.04
Rot. Bonds3

About N-(4-carbamoylphenyl)-5-oxothiomorpholine-3-carboxamide

N-(4-carbamoylphenyl)-5-oxothiomorpholine-3-carboxamide (PubChem CID 110695567) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is N-(4-carbamoylphenyl)-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-(4-carbamoylphenyl)-5-oxothiomorpholine-3-carboxamide
PubChem CID110695567
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC NameN-(4-carbamoylphenyl)-5-oxothiomorpholine-3-carboxamide
SMILESNC(=O)c1ccc(NC(=O)C2CSCC(=O)N2)cc1
InChIInChI=1S/C12H13N3O3S/c13-11(17)7-1-3-8(4-2-7)14-12(18)9-5-19-6-10(16)15-9/h1-4,9H,5-6H2,(H2,13,17)(H,14,18)(H,15,16)
InChIKeyBVONCVRMXUAROL-UHFFFAOYSA-N
XLogP-0.04
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(4-carbamoylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986391
N-[4-(diethylamino)phenyl]-5-oxothiomorpholine-3-carboxamide
CID 110695578
(3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide
CID 100816227
N-(3-chloro-4-methoxyphenyl)-5-oxothiomorpholine-3-carboxamide
CID 110695548
N-(2,6-dichlorophenyl)-5-oxothiomorpholine-3-carboxamide
CID 110695618
(3S)-N-[4-(morpholine-4-carbonyl)phenyl]-5-oxo-1,4-thiazepane-3-carboxamide
CID 100816422
N-[4-(carbamoylamino)phenyl]thiomorpholine-3-carboxamide
CID 82909460
N-(1,3-benzodioxol-5-yl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798048
N-(4-carbamoylphenyl)-4-methoxypyrrolidine-2-carboxamide
CID 61214741
N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxothiomorpholine-3-carboxamide
CID 110695610
4-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]benzamide
CID 8885141
N-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 110695445

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoylphenyl)-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-(4-carbamoylphenyl)-5-oxothiomorpholine-3-carboxamide (CID 110695567) is N-(4-carbamoylphenyl)-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-(4-carbamoylphenyl)-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-(4-carbamoylphenyl)-5-oxothiomorpholine-3-carboxamide is NC(=O)c1ccc(NC(=O)C2CSCC(=O)N2)cc1.
What is the InChIKey of N-(4-carbamoylphenyl)-5-oxothiomorpholine-3-carboxamide?
The InChIKey is BVONCVRMXUAROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c13-11(17)7-1-3-8(4-2-7)14-12(18)9-5-19-6-10(16)15-9/h1-4,9H,5-6H2,(H2,13,17)(H,14,18)(H,15,16).
What are the key properties of N-(4-carbamoylphenyl)-5-oxothiomorpholine-3-carboxamide?
N-(4-carbamoylphenyl)-5-oxothiomorpholine-3-carboxamide has a molecular weight of 279.32 g/mol, XLogP of -0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamoylphenyl)-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 110695567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).