1-[(E)-2-methylprop-2-enylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

C15H20N4O3S2 — CID 6904123

IUPAC1-[(E)-2-methylprop-2-enylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESC=C(C)/C=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C15H20N4O3S2/c1-12(2)11-16-18-15(23)17-13-3-5-14(6-4-13)24(20,21)19-7-9-22-10-8-19/h3-6,11H,1,7-10H2,2H3,(H2,17,18,23)/b16-11+
InChIKeyVWHVQTNFQVDHLS-LFIBNONCSA-N
MW368.48 g/mol
LogP1.56
Rot. Bonds5

About 1-[(E)-2-methylprop-2-enylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

1-[(E)-2-methylprop-2-enylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 6904123) has the molecular formula C15H20N4O3S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[(E)-2-methylprop-2-enylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-2-methylprop-2-enylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID6904123
Molecular FormulaC15H20N4O3S2
Molecular Weight368.48 g/mol
Exact Mass368.10
IUPAC Name1-[(E)-2-methylprop-2-enylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESC=C(C)/C=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C15H20N4O3S2/c1-12(2)11-16-18-15(23)17-13-3-5-14(6-4-13)24(20,21)19-7-9-22-10-8-19/h3-6,11H,1,7-10H2,2H3,(H2,17,18,23)/b16-11+
InChIKeyVWHVQTNFQVDHLS-LFIBNONCSA-N
XLogP1.56
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.56
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-[(E)-2-methylprop-2-enylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-[(E)-2-methylprop-2-enylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 6904123) is 1-[(E)-2-methylprop-2-enylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-2-methylprop-2-enylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-[(E)-2-methylprop-2-enylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is C=C(C)/C=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 1-[(E)-2-methylprop-2-enylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is VWHVQTNFQVDHLS-LFIBNONCSA-N. The full InChI is InChI=1S/C15H20N4O3S2/c1-12(2)11-16-18-15(23)17-13-3-5-14(6-4-13)24(20,21)19-7-9-22-10-8-19/h3-6,11H,1,7-10H2,2H3,(H2,17,18,23)/b16-11+.
What are the key properties of 1-[(E)-2-methylprop-2-enylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-[(E)-2-methylprop-2-enylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 368.48 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-methylprop-2-enylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 6904123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).