1-[(E)-(4-cyanophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

C19H19N5O3S2 — CID 6902914

IUPAC1-[(E)-(4-cyanophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESN#Cc1ccc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C19H19N5O3S2/c20-13-15-1-3-16(4-2-15)14-21-23-19(28)22-17-5-7-18(8-6-17)29(25,26)24-9-11-27-12-10-24/h1-8,14H,9-12H2,(H2,22,23,28)/b21-14+
InChIKeyHHLVQMCEGQGOEI-KGENOOAVSA-N
MW429.53 g/mol
LogP1.90
Rot. Bonds5

About 1-[(E)-(4-cyanophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

1-[(E)-(4-cyanophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 6902914) has the molecular formula C19H19N5O3S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is 1-[(E)-(4-cyanophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(4-cyanophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID6902914
Molecular FormulaC19H19N5O3S2
Molecular Weight429.53 g/mol
Exact Mass429.09
IUPAC Name1-[(E)-(4-cyanophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESN#Cc1ccc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C19H19N5O3S2/c20-13-15-1-3-16(4-2-15)14-21-23-19(28)22-17-5-7-18(8-6-17)29(25,26)24-9-11-27-12-10-24/h1-8,14H,9-12H2,(H2,22,23,28)/b21-14+
InChIKeyHHLVQMCEGQGOEI-KGENOOAVSA-N
XLogP1.90
TPSA106.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 4579397
1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 136879316
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17376071
1-(fluoren-9-ylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 4030644
1-(4-cyanophenyl)-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea
CID 55570525
1-(tert-butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2421720
1-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 136773543
[2-methoxy-4-[[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 3509809
1-cyclohexyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2210495
4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3712210
1-(4-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea
CID 4048513
1-(4-morpholin-4-ylsulfonylphenyl)-3-[(E)-[(E)-4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-ylidene]amino]thiourea
CID 94844601

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-cyanophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-[(E)-(4-cyanophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 6902914) is 1-[(E)-(4-cyanophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(4-cyanophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(4-cyanophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is N#Cc1ccc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of 1-[(E)-(4-cyanophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is HHLVQMCEGQGOEI-KGENOOAVSA-N. The full InChI is InChI=1S/C19H19N5O3S2/c20-13-15-1-3-16(4-2-15)14-21-23-19(28)22-17-5-7-18(8-6-17)29(25,26)24-9-11-27-12-10-24/h1-8,14H,9-12H2,(H2,22,23,28)/b21-14+.
What are the key properties of 1-[(E)-(4-cyanophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-[(E)-(4-cyanophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 429.53 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-cyanophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 6902914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).