1-[[4-(methanesulfonamido)phenyl]methyl]-3-[[4-(2-methoxy-3,3-dimethylbutoxy)phenyl]methyl]thiourea

C23H33N3O4S2 — CID 87702113

IUPAC1-[[4-(methanesulfonamido)phenyl]methyl]-3-[[4-(2-methoxy-3,3-dimethylbutoxy)phenyl]methyl]thiourea
SMILESCOC(COc1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1)C(C)(C)C
InChIInChI=1S/C23H33N3O4S2/c1-23(2,3)21(29-4)16-30-20-12-8-18(9-13-20)15-25-22(31)24-14-17-6-10-19(11-7-17)26-32(5,27)28/h6-13,21,26H,14-16H2,1-5H3,(H2,24,25,31)
InChIKeyXQZRVGTVBYDYLX-UHFFFAOYSA-N
MW479.67 g/mol
LogP3.66
Rot. Bonds10

About 1-[[4-(methanesulfonamido)phenyl]methyl]-3-[[4-(2-methoxy-3,3-dimethylbutoxy)phenyl]methyl]thiourea

1-[[4-(methanesulfonamido)phenyl]methyl]-3-[[4-(2-methoxy-3,3-dimethylbutoxy)phenyl]methyl]thiourea (PubChem CID 87702113) has the molecular formula C23H33N3O4S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is 1-[[4-(methanesulfonamido)phenyl]methyl]-3-[[4-(2-methoxy-3,3-dimethylbutoxy)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-[[4-(methanesulfonamido)phenyl]methyl]-3-[[4-(2-methoxy-3,3-dimethylbutoxy)phenyl]methyl]thiourea
PubChem CID87702113
Molecular FormulaC23H33N3O4S2
Molecular Weight479.67 g/mol
Exact Mass479.19
IUPAC Name1-[[4-(methanesulfonamido)phenyl]methyl]-3-[[4-(2-methoxy-3,3-dimethylbutoxy)phenyl]methyl]thiourea
SMILESCOC(COc1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1)C(C)(C)C
InChIInChI=1S/C23H33N3O4S2/c1-23(2,3)21(29-4)16-30-20-12-8-18(9-13-20)15-25-22(31)24-14-17-6-10-19(11-7-17)26-32(5,27)28/h6-13,21,26H,14-16H2,1-5H3,(H2,24,25,31)
InChIKeyXQZRVGTVBYDYLX-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[4-(methanesulfonamido)phenyl]methyl]-3-[[4-(2-methoxy-3,3-dimethylbutoxy)phenyl]methyl]thiourea with MolForge

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Related Compounds

1-[[4-(methanesulfonamido)phenyl]methyl]-3-[(4-triethylsilylphenyl)methyl]thiourea
CID 46229465
1-[[4-tert-butyl-2-(2-methoxyethoxy)phenyl]methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]thiourea
CID 10277449
N-[4-[[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]methyl]phenyl]methanesulfonamide;hydrochloride
CID 67689935
1-[(4-tert-butylphenyl)methyl]-3-[[2-fluoro-5-(methanesulfonamido)phenyl]methyl]thiourea
CID 59088078
3-(4-tert-butylphenyl)-N-[[4-(methanesulfonamido)phenyl]methyl]propanethioamide
CID 11855045
1-benzyl-3-[4-methoxy-2-[(4-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 25047925
1-[[4-(methanesulfonamido)phenyl]methyl]-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea
CID 59088066
[(2R)-4-(3,4-dimethylphenyl)-2-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]butyl] 2,2-dimethylpropanoate
CID 92756444
(Z)-3-(4-tert-butylphenyl)-2-fluoro-N-[[4-(methanesulfonamido)phenyl]methyl]prop-2-enethioamide
CID 11855312
1,3-bis[(4-butoxyphenyl)methyl]thiourea
CID 3095518
1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea
CID 59088037
N-[4-(methylaminomethyl)phenyl]methanesulfonamide
CID 23545958

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(methanesulfonamido)phenyl]methyl]-3-[[4-(2-methoxy-3,3-dimethylbutoxy)phenyl]methyl]thiourea?
The IUPAC name of 1-[[4-(methanesulfonamido)phenyl]methyl]-3-[[4-(2-methoxy-3,3-dimethylbutoxy)phenyl]methyl]thiourea (CID 87702113) is 1-[[4-(methanesulfonamido)phenyl]methyl]-3-[[4-(2-methoxy-3,3-dimethylbutoxy)phenyl]methyl]thiourea.
What is the SMILES notation for 1-[[4-(methanesulfonamido)phenyl]methyl]-3-[[4-(2-methoxy-3,3-dimethylbutoxy)phenyl]methyl]thiourea?
The canonical SMILES for 1-[[4-(methanesulfonamido)phenyl]methyl]-3-[[4-(2-methoxy-3,3-dimethylbutoxy)phenyl]methyl]thiourea is COC(COc1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1)C(C)(C)C.
What is the InChIKey of 1-[[4-(methanesulfonamido)phenyl]methyl]-3-[[4-(2-methoxy-3,3-dimethylbutoxy)phenyl]methyl]thiourea?
The InChIKey is XQZRVGTVBYDYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4S2/c1-23(2,3)21(29-4)16-30-20-12-8-18(9-13-20)15-25-22(31)24-14-17-6-10-19(11-7-17)26-32(5,27)28/h6-13,21,26H,14-16H2,1-5H3,(H2,24,25,31).
What are the key properties of 1-[[4-(methanesulfonamido)phenyl]methyl]-3-[[4-(2-methoxy-3,3-dimethylbutoxy)phenyl]methyl]thiourea?
1-[[4-(methanesulfonamido)phenyl]methyl]-3-[[4-(2-methoxy-3,3-dimethylbutoxy)phenyl]methyl]thiourea has a molecular weight of 479.67 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(methanesulfonamido)phenyl]methyl]-3-[[4-(2-methoxy-3,3-dimethylbutoxy)phenyl]methyl]thiourea is sourced from PubChem (CID 87702113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).