3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea

C19H24ClN3O2S — CID 4181516

IUPAC3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESS=C(Nc1ccc(Cl)cc1)N(CCCN1CCOCC1)Cc1ccco1
InChIInChI=1S/C19H24ClN3O2S/c20-16-4-6-17(7-5-16)21-19(26)23(15-18-3-1-12-25-18)9-2-8-22-10-13-24-14-11-22/h1,3-7,12H,2,8-11,13-15H2,(H,21,26)
InChIKeyNBVGQWQUOSFFNZ-UHFFFAOYSA-N
MW393.94 g/mol
LogP3.85
Rot. Bonds7

About 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea

3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 4181516) has the molecular formula C19H24ClN3O2S and a molecular weight of 393.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID4181516
Molecular FormulaC19H24ClN3O2S
Molecular Weight393.94 g/mol
Exact Mass393.13
IUPAC Name3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESS=C(Nc1ccc(Cl)cc1)N(CCCN1CCOCC1)Cc1ccco1
InChIInChI=1S/C19H24ClN3O2S/c20-16-4-6-17(7-5-16)21-19(26)23(15-18-3-1-12-25-18)9-2-8-22-10-13-24-14-11-22/h1,3-7,12H,2,8-11,13-15H2,(H,21,26)
InChIKeyNBVGQWQUOSFFNZ-UHFFFAOYSA-N
XLogP3.85
TPSA40.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea (CID 4181516) is 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea is S=C(Nc1ccc(Cl)cc1)N(CCCN1CCOCC1)Cc1ccco1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is NBVGQWQUOSFFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2S/c20-16-4-6-17(7-5-16)21-19(26)23(15-18-3-1-12-25-18)9-2-8-22-10-13-24-14-11-22/h1,3-7,12H,2,8-11,13-15H2,(H,21,26).
What are the key properties of 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea?
3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 393.94 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 4181516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).