1-ethyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea

C14H19FN4O4S2 — CID 9468431

IUPAC1-ethyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea
SMILESCCNC(=S)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C14H19FN4O4S2/c1-2-16-14(24)18-17-13(20)11-9-10(3-4-12(11)15)25(21,22)19-5-7-23-8-6-19/h3-4,9H,2,5-8H2,1H3,(H,17,20)(H2,16,18,24)
InChIKeyVHDRKBBBHWTNLN-UHFFFAOYSA-N
MW390.46 g/mol
LogP-0.02
Rot. Bonds4

About 1-ethyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea

1-ethyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea (PubChem CID 9468431) has the molecular formula C14H19FN4O4S2 and a molecular weight of 390.46 g/mol. Its IUPAC name is 1-ethyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea
PubChem CID9468431
Molecular FormulaC14H19FN4O4S2
Molecular Weight390.46 g/mol
Exact Mass390.08
IUPAC Name1-ethyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea
SMILESCCNC(=S)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C14H19FN4O4S2/c1-2-16-14(24)18-17-13(20)11-9-10(3-4-12(11)15)25(21,22)19-5-7-23-8-6-19/h3-4,9H,2,5-8H2,1H3,(H,17,20)(H2,16,18,24)
InChIKeyVHDRKBBBHWTNLN-UHFFFAOYSA-N
XLogP-0.02
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(Morpholine-4-sulfonyl)benzohydrazide
CID 877246
1-(3-Methoxypropyl)-3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]thiourea
CID 3169069
1-[(3-Morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4311920
1-[(4-Morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 3169071
N'-(2-fluorophenyl)sulfonyl-3-morpholin-4-ylsulfonylbenzohydrazide
CID 2108387
methyl N-[(4-fluoro-3-morpholin-4-ylsulfonylbenzoyl)amino]carbamate
CID 2095257
2-fluoro-N-(2-methoxyethyl)-5-(4-morpholinylsulfonyl)benzamide
CID 5143474
N-butyl-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 5143736
2,5-difluoro-N'-(3-morpholin-4-ylsulfonylbenzoyl)benzohydrazide
CID 17464821
4-fluoro-3-(4-morpholinylsulfonyl)-N-propylbenzamide
CID 27241771
N-ethyl-4-fluoro-3-(4-morpholinylsulfonyl)benzamide
CID 27242336
1-[(2-Fluorobenzoyl)amino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8625156

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea?
The IUPAC name of 1-ethyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea (CID 9468431) is 1-ethyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea?
The canonical SMILES for 1-ethyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea is CCNC(=S)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F.
What is the InChIKey of 1-ethyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea?
The InChIKey is VHDRKBBBHWTNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O4S2/c1-2-16-14(24)18-17-13(20)11-9-10(3-4-12(11)15)25(21,22)19-5-7-23-8-6-19/h3-4,9H,2,5-8H2,1H3,(H,17,20)(H2,16,18,24).
What are the key properties of 1-ethyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea?
1-ethyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea has a molecular weight of 390.46 g/mol, XLogP of -0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]thiourea is sourced from PubChem (CID 9468431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).