1-(dicyclopropylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

C18H24N4O3S2 — CID 3584965

IUPAC1-(dicyclopropylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)NN=C(C2CC2)C2CC2)cc1)N1CCOCC1
InChIInChI=1S/C18H24N4O3S2/c23-27(24,22-9-11-25-12-10-22)16-7-5-15(6-8-16)19-18(26)21-20-17(13-1-2-13)14-3-4-14/h5-8,13-14H,1-4,9-12H2,(H2,19,21,26)
InChIKeyXCYZLKKVHYGMJR-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.17
Rot. Bonds6

About 1-(dicyclopropylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

1-(dicyclopropylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 3584965) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-(dicyclopropylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(dicyclopropylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID3584965
Molecular FormulaC18H24N4O3S2
Molecular Weight408.55 g/mol
Exact Mass408.13
IUPAC Name1-(dicyclopropylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)NN=C(C2CC2)C2CC2)cc1)N1CCOCC1
InChIInChI=1S/C18H24N4O3S2/c23-27(24,22-9-11-25-12-10-22)16-7-5-15(6-8-16)19-18(26)21-20-17(13-1-2-13)14-3-4-14/h5-8,13-14H,1-4,9-12H2,(H2,19,21,26)
InChIKeyXCYZLKKVHYGMJR-UHFFFAOYSA-N
XLogP2.17
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(dicyclopropylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(dicyclopropylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 3584965) is 1-(dicyclopropylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(dicyclopropylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(dicyclopropylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is O=S(=O)(c1ccc(NC(=S)NN=C(C2CC2)C2CC2)cc1)N1CCOCC1.
What is the InChIKey of 1-(dicyclopropylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is XCYZLKKVHYGMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S2/c23-27(24,22-9-11-25-12-10-22)16-7-5-15(6-8-16)19-18(26)21-20-17(13-1-2-13)14-3-4-14/h5-8,13-14H,1-4,9-12H2,(H2,19,21,26).
What are the key properties of 1-(dicyclopropylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-(dicyclopropylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 408.55 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dicyclopropylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 3584965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).