1-[5-morpholin-4-ylsulfonyl-2-(1,2,4-triazol-1-yl)phenyl]-3-phenylthiourea

C19H20N6O3S2 — CID 3306307

IUPAC1-[5-morpholin-4-ylsulfonyl-2-(1,2,4-triazol-1-yl)phenyl]-3-phenylthiourea
SMILESO=S(=O)(c1ccc(-n2cncn2)c(NC(=S)Nc2ccccc2)c1)N1CCOCC1
InChIInChI=1S/C19H20N6O3S2/c26-30(27,24-8-10-28-11-9-24)16-6-7-18(25-14-20-13-21-25)17(12-16)23-19(29)22-15-4-2-1-3-5-15/h1-7,12-14H,8-11H2,(H2,22,23,29)
InChIKeyXXHQJQAVYCYKJT-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.10
Rot. Bonds5

About 1-[5-morpholin-4-ylsulfonyl-2-(1,2,4-triazol-1-yl)phenyl]-3-phenylthiourea

1-[5-morpholin-4-ylsulfonyl-2-(1,2,4-triazol-1-yl)phenyl]-3-phenylthiourea (PubChem CID 3306307) has the molecular formula C19H20N6O3S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[5-morpholin-4-ylsulfonyl-2-(1,2,4-triazol-1-yl)phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[5-morpholin-4-ylsulfonyl-2-(1,2,4-triazol-1-yl)phenyl]-3-phenylthiourea
PubChem CID3306307
Molecular FormulaC19H20N6O3S2
Molecular Weight444.54 g/mol
Exact Mass444.10
IUPAC Name1-[5-morpholin-4-ylsulfonyl-2-(1,2,4-triazol-1-yl)phenyl]-3-phenylthiourea
SMILESO=S(=O)(c1ccc(-n2cncn2)c(NC(=S)Nc2ccccc2)c1)N1CCOCC1
InChIInChI=1S/C19H20N6O3S2/c26-30(27,24-8-10-28-11-9-24)16-6-7-18(25-14-20-13-21-25)17(12-16)23-19(29)22-15-4-2-1-3-5-15/h1-7,12-14H,8-11H2,(H2,22,23,29)
InChIKeyXXHQJQAVYCYKJT-UHFFFAOYSA-N
XLogP2.10
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 24819914
4-chloro-3-[(2-chlorophenyl)sulfamoyl]-N-[5-morpholin-4-ylsulfonyl-2-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 4658421
1-(3-fluoro-4-methylphenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea
CID 24501806
1-(2,4-dichlorophenyl)-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680377
2-morpholin-4-yl-5-morpholin-4-ylsulfonyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide
CID 30806019
1-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17271641
1-ethyl-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)thiourea
CID 4829989
1-methyl-3-(3-morpholin-4-ylsulfonylphenyl)thiourea
CID 19680404
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea
CID 4270469
1-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-3-(4-methoxyphenyl)thiourea
CID 2488318
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17376071
1-(fluoren-9-ylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 4030644

Frequently Asked Questions

What is the IUPAC name of 1-[5-morpholin-4-ylsulfonyl-2-(1,2,4-triazol-1-yl)phenyl]-3-phenylthiourea?
The IUPAC name of 1-[5-morpholin-4-ylsulfonyl-2-(1,2,4-triazol-1-yl)phenyl]-3-phenylthiourea (CID 3306307) is 1-[5-morpholin-4-ylsulfonyl-2-(1,2,4-triazol-1-yl)phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[5-morpholin-4-ylsulfonyl-2-(1,2,4-triazol-1-yl)phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[5-morpholin-4-ylsulfonyl-2-(1,2,4-triazol-1-yl)phenyl]-3-phenylthiourea is O=S(=O)(c1ccc(-n2cncn2)c(NC(=S)Nc2ccccc2)c1)N1CCOCC1.
What is the InChIKey of 1-[5-morpholin-4-ylsulfonyl-2-(1,2,4-triazol-1-yl)phenyl]-3-phenylthiourea?
The InChIKey is XXHQJQAVYCYKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S2/c26-30(27,24-8-10-28-11-9-24)16-6-7-18(25-14-20-13-21-25)17(12-16)23-19(29)22-15-4-2-1-3-5-15/h1-7,12-14H,8-11H2,(H2,22,23,29).
What are the key properties of 1-[5-morpholin-4-ylsulfonyl-2-(1,2,4-triazol-1-yl)phenyl]-3-phenylthiourea?
1-[5-morpholin-4-ylsulfonyl-2-(1,2,4-triazol-1-yl)phenyl]-3-phenylthiourea has a molecular weight of 444.54 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-morpholin-4-ylsulfonyl-2-(1,2,4-triazol-1-yl)phenyl]-3-phenylthiourea is sourced from PubChem (CID 3306307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).