1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-morpholin-4-ylethyl)thiourea

C19H22ClN3OS2 — CID 8616002

IUPAC1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESS=C(NCCN1CCOCC1)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3OS2/c20-15-5-7-16(8-6-15)26-18-4-2-1-3-17(18)22-19(25)21-9-10-23-11-13-24-14-12-23/h1-8H,9-14H2,(H2,21,22,25)
InChIKeyVXXFBZSZNPTTIA-UHFFFAOYSA-N
MW407.99 g/mol
LogP4.11
Rot. Bonds6

About 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-morpholin-4-ylethyl)thiourea

1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 8616002) has the molecular formula C19H22ClN3OS2 and a molecular weight of 407.99 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID8616002
Molecular FormulaC19H22ClN3OS2
Molecular Weight407.99 g/mol
Exact Mass407.09
IUPAC Name1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESS=C(NCCN1CCOCC1)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClN3OS2/c20-15-5-7-16(8-6-15)26-18-4-2-1-3-17(18)22-19(25)21-9-10-23-11-13-24-14-12-23/h1-8H,9-14H2,(H2,21,22,25)
InChIKeyVXXFBZSZNPTTIA-UHFFFAOYSA-N
XLogP4.11
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 54.11
H-Bond Donors ≤ 52
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 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-morpholin-4-ylethyl)thiourea (CID 8616002) is 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-morpholin-4-ylethyl)thiourea is S=C(NCCN1CCOCC1)Nc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is VXXFBZSZNPTTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3OS2/c20-15-5-7-16(8-6-15)26-18-4-2-1-3-17(18)22-19(25)21-9-10-23-11-13-24-14-12-23/h1-8H,9-14H2,(H2,21,22,25).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-morpholin-4-ylethyl)thiourea?
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 407.99 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylphenyl]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 8616002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).