1-[(2-fluorobenzoyl)amino]-3-(4-morpholin-4-ylbutyl)thiourea

C16H23FN4O2S — CID 141195912

IUPAC1-[(2-fluorobenzoyl)amino]-3-(4-morpholin-4-ylbutyl)thiourea
SMILESO=C(NNC(=S)NCCCCN1CCOCC1)c1ccccc1F
InChIInChI=1S/C16H23FN4O2S/c17-14-6-2-1-5-13(14)15(22)19-20-16(24)18-7-3-4-8-21-9-11-23-12-10-21/h1-2,5-6H,3-4,7-12H2,(H,19,22)(H2,18,20,24)
InChIKeyZOKFNGZYJRWCHN-UHFFFAOYSA-N
MW354.45 g/mol
LogP1.05
Rot. Bonds6

About 1-[(2-fluorobenzoyl)amino]-3-(4-morpholin-4-ylbutyl)thiourea

1-[(2-fluorobenzoyl)amino]-3-(4-morpholin-4-ylbutyl)thiourea (PubChem CID 141195912) has the molecular formula C16H23FN4O2S and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(2-fluorobenzoyl)amino]-3-(4-morpholin-4-ylbutyl)thiourea.

Molecular Properties

Compound Name1-[(2-fluorobenzoyl)amino]-3-(4-morpholin-4-ylbutyl)thiourea
PubChem CID141195912
Molecular FormulaC16H23FN4O2S
Molecular Weight354.45 g/mol
Exact Mass354.15
IUPAC Name1-[(2-fluorobenzoyl)amino]-3-(4-morpholin-4-ylbutyl)thiourea
SMILESO=C(NNC(=S)NCCCCN1CCOCC1)c1ccccc1F
InChIInChI=1S/C16H23FN4O2S/c17-14-6-2-1-5-13(14)15(22)19-20-16(24)18-7-3-4-8-21-9-11-23-12-10-21/h1-2,5-6H,3-4,7-12H2,(H,19,22)(H2,18,20,24)
InChIKeyZOKFNGZYJRWCHN-UHFFFAOYSA-N
XLogP1.05
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-fluorobenzoyl)amino]-3-(4-morpholin-4-ylbutyl)thiourea?
The IUPAC name of 1-[(2-fluorobenzoyl)amino]-3-(4-morpholin-4-ylbutyl)thiourea (CID 141195912) is 1-[(2-fluorobenzoyl)amino]-3-(4-morpholin-4-ylbutyl)thiourea.
What is the SMILES notation for 1-[(2-fluorobenzoyl)amino]-3-(4-morpholin-4-ylbutyl)thiourea?
The canonical SMILES for 1-[(2-fluorobenzoyl)amino]-3-(4-morpholin-4-ylbutyl)thiourea is O=C(NNC(=S)NCCCCN1CCOCC1)c1ccccc1F.
What is the InChIKey of 1-[(2-fluorobenzoyl)amino]-3-(4-morpholin-4-ylbutyl)thiourea?
The InChIKey is ZOKFNGZYJRWCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O2S/c17-14-6-2-1-5-13(14)15(22)19-20-16(24)18-7-3-4-8-21-9-11-23-12-10-21/h1-2,5-6H,3-4,7-12H2,(H,19,22)(H2,18,20,24).
What are the key properties of 1-[(2-fluorobenzoyl)amino]-3-(4-morpholin-4-ylbutyl)thiourea?
1-[(2-fluorobenzoyl)amino]-3-(4-morpholin-4-ylbutyl)thiourea has a molecular weight of 354.45 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorobenzoyl)amino]-3-(4-morpholin-4-ylbutyl)thiourea is sourced from PubChem (CID 141195912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).