1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

C19H23N3O4S2 — CID 17271569

IUPAC1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C19H23N3O4S2/c1-25-17-6-2-15(3-7-17)14-20-19(27)21-16-4-8-18(9-5-16)28(23,24)22-10-12-26-13-11-22/h2-9H,10-14H2,1H3,(H2,20,21,27)
InChIKeyHJTLLHBXOMPZHF-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.20
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 17271569) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID17271569
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C19H23N3O4S2/c1-25-17-6-2-15(3-7-17)14-20-19(27)21-16-4-8-18(9-5-16)28(23,24)22-10-12-26-13-11-22/h2-9H,10-14H2,1H3,(H2,20,21,27)
InChIKeyHJTLLHBXOMPZHF-UHFFFAOYSA-N
XLogP2.20
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-methoxyphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]oxamide
CID 30127277
N-[(4-methoxyphenyl)methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 2429764
1-(4-methoxyphenyl)-3-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiourea
CID 1176488
N-(4-methoxyphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 7733845
4-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 28563195
1-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-3-(4-methoxyphenyl)thiourea
CID 2488318
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861829
(3R)-1-(4-methoxyphenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861830
2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 43875035
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17376071
5-(4-methoxyphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-5-oxopentanamide
CID 55914473
1-[2-(2-methoxyphenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17271573

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 17271569) is 1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is COc1ccc(CNC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is HJTLLHBXOMPZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-25-17-6-2-15(3-7-17)14-20-19(27)21-16-4-8-18(9-5-16)28(23,24)22-10-12-26-13-11-22/h2-9H,10-14H2,1H3,(H2,20,21,27).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 421.54 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 17271569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).