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

C17H23FN4O5S2 — CID 4552419

IUPAC1-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESO=C(NNC(=S)NCC1CCCO1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C17H23FN4O5S2/c18-15-4-3-13(29(24,25)22-5-8-26-9-6-22)10-14(15)16(23)20-21-17(28)19-11-12-2-1-7-27-12/h3-4,10,12H,1-2,5-9,11H2,(H,20,23)(H2,19,21,28)
InChIKeyUBRZLIZPTTXGKF-UHFFFAOYSA-N
MW446.53 g/mol
LogP0.13
Rot. Bonds5

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

1-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 4552419) has the molecular formula C17H23FN4O5S2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID4552419
Molecular FormulaC17H23FN4O5S2
Molecular Weight446.53 g/mol
Exact Mass446.11
IUPAC Name1-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESO=C(NNC(=S)NCC1CCCO1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIInChI=1S/C17H23FN4O5S2/c18-15-4-3-13(29(24,25)22-5-8-26-9-6-22)10-14(15)16(23)20-21-17(28)19-11-12-2-1-7-27-12/h3-4,10,12H,1-2,5-9,11H2,(H,20,23)(H2,19,21,28)
InChIKeyUBRZLIZPTTXGKF-UHFFFAOYSA-N
XLogP0.13
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea (CID 4552419) is 1-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea is O=C(NNC(=S)NCC1CCCO1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F.
What is the InChIKey of 1-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is UBRZLIZPTTXGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O5S2/c18-15-4-3-13(29(24,25)22-5-8-26-9-6-22)10-14(15)16(23)20-21-17(28)19-11-12-2-1-7-27-12/h3-4,10,12H,1-2,5-9,11H2,(H,20,23)(H2,19,21,28).
What are the key properties of 1-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
1-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 446.53 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4552419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).