1-[[4-tert-butyl-2-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea

C23H33N3O4S2 — CID 10277449

IUPAC1-[[4-tert-butyl-2-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea
SMILESCOCCOc1cc(C(C)(C)C)ccc1CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C23H33N3O4S2/c1-23(2,3)19-9-8-18(21(14-19)30-13-12-29-4)16-25-22(31)24-15-17-6-10-20(11-7-17)26-32(5,27)28/h6-11,14,26H,12-13,15-16H2,1-5H3,(H2,24,25,31)
InChIKeyJPGJXSZBRMESMX-UHFFFAOYSA-N
MW479.67 g/mol
LogP3.55
Rot. Bonds10

About 1-[[4-tert-butyl-2-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea

1-[[4-tert-butyl-2-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea (PubChem CID 10277449) has the molecular formula C23H33N3O4S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is 1-[[4-tert-butyl-2-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-[[4-tert-butyl-2-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea
PubChem CID10277449
Molecular FormulaC23H33N3O4S2
Molecular Weight479.67 g/mol
Exact Mass479.19
IUPAC Name1-[[4-tert-butyl-2-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea
SMILESCOCCOc1cc(C(C)(C)C)ccc1CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C23H33N3O4S2/c1-23(2,3)19-9-8-18(21(14-19)30-13-12-29-4)16-25-22(31)24-15-17-6-10-20(11-7-17)26-32(5,27)28/h6-11,14,26H,12-13,15-16H2,1-5H3,(H2,24,25,31)
InChIKeyJPGJXSZBRMESMX-UHFFFAOYSA-N
XLogP3.55
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-3-[[2-fluoro-5-(methanesulfonamido)phenyl]methyl]thiourea
CID 59088078
1-[[4-(methanesulfonamido)phenyl]methyl]-3-[[4-(2-methoxy-3,3-dimethylbutoxy)phenyl]methyl]thiourea
CID 87702113
1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea
CID 59088037
3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)phenyl]methyl]propanethioamide
CID 11855045
(Z)-3-(4-tert-butylphenyl)-2-fluoro-N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide
CID 11855312
1-[[4-(methanesulfonamido)phenyl]methyl]-3-[(4-triethylsilylphenyl)methyl]thiourea
CID 46229465
1-[(4-tert-butylphenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1-sulfanylurea
CID 91516144
4-tert-butyl-N-[[2-chloro-4-(methanesulfonamido)phenyl]methyl]-2-hydroxybenzamide
CID 146649271
N-[3-(2-methoxyethoxy)-4-(methylaminomethoxy)phenyl]methanesulfonamide
CID 59156673
(E)-3-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 11852682
N-[(4-tert-butylphenyl)methyl]-2-[4-(methanesulfonamido)-3-methoxyphenyl]propanamide
CID 11384576
4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
CID 54776796

Frequently Asked Questions

What is the IUPAC name of 1-[[4-tert-butyl-2-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea?
The IUPAC name of 1-[[4-tert-butyl-2-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea (CID 10277449) is 1-[[4-tert-butyl-2-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea.
What is the SMILES notation for 1-[[4-tert-butyl-2-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea?
The canonical SMILES for 1-[[4-tert-butyl-2-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea is COCCOc1cc(C(C)(C)C)ccc1CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of 1-[[4-tert-butyl-2-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea?
The InChIKey is JPGJXSZBRMESMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4S2/c1-23(2,3)19-9-8-18(21(14-19)30-13-12-29-4)16-25-22(31)24-15-17-6-10-20(11-7-17)26-32(5,27)28/h6-11,14,26H,12-13,15-16H2,1-5H3,(H2,24,25,31).
What are the key properties of 1-[[4-tert-butyl-2-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea?
1-[[4-tert-butyl-2-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea has a molecular weight of 479.67 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-tert-butyl-2-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea is sourced from PubChem (CID 10277449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).