1-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)phenyl]-3-(2-hydroxyphenyl)thiourea

C20H26N2O4S — CID 139748833

IUPAC1-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)phenyl]-3-(2-hydroxyphenyl)thiourea
SMILESCOCOc1c(NC(=S)Nc2ccccc2O)cc(OC)cc1C(C)(C)C
InChIInChI=1S/C20H26N2O4S/c1-20(2,3)14-10-13(25-5)11-16(18(14)26-12-24-4)22-19(27)21-15-8-6-7-9-17(15)23/h6-11,23H,12H2,1-5H3,(H2,21,22,27)
InChIKeyJYXUWLPWJVCTFG-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.49
Rot. Bonds6

About 1-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)phenyl]-3-(2-hydroxyphenyl)thiourea

1-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)phenyl]-3-(2-hydroxyphenyl)thiourea (PubChem CID 139748833) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)phenyl]-3-(2-hydroxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)phenyl]-3-(2-hydroxyphenyl)thiourea
PubChem CID139748833
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name1-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)phenyl]-3-(2-hydroxyphenyl)thiourea
SMILESCOCOc1c(NC(=S)Nc2ccccc2O)cc(OC)cc1C(C)(C)C
InChIInChI=1S/C20H26N2O4S/c1-20(2,3)14-10-13(25-5)11-16(18(14)26-12-24-4)22-19(27)21-15-8-6-7-9-17(15)23/h6-11,23H,12H2,1-5H3,(H2,21,22,27)
InChIKeyJYXUWLPWJVCTFG-UHFFFAOYSA-N
XLogP4.49
TPSA71.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)phenyl]carbamate
CID 139748839
1-(2-tert-butylphenyl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 8627741
N-[(2-hydroxyphenyl)carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 884926
ethyl 8-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)anilino]-7-imidazol-1-yl-8-oxooctanoate
CID 139748843
N-[(2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 871823
2-tert-butyl-6-(2-hydroxyphenyl)-4-methoxyphenol
CID 139908520
2,6-ditert-butyl-4-methoxyphenol
CID 10269
1-(4-methoxy-2-methylphenyl)-3-(2-methylphenyl)thiourea
CID 19678122
1-(3,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
CID 17284844
N-[(2-hydroxy-5-methoxyphenyl)carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 17100301
1-[5-tert-butyl-2-(hydroxymethyl)-3-methoxy-6-(methoxymethoxy)phenyl]-3-phenylurea
CID 139747318
N-[(2-hydroxyphenyl)carbamothioyl]acetamide
CID 13109787

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)phenyl]-3-(2-hydroxyphenyl)thiourea?
The IUPAC name of 1-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)phenyl]-3-(2-hydroxyphenyl)thiourea (CID 139748833) is 1-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)phenyl]-3-(2-hydroxyphenyl)thiourea.
What is the SMILES notation for 1-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)phenyl]-3-(2-hydroxyphenyl)thiourea?
The canonical SMILES for 1-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)phenyl]-3-(2-hydroxyphenyl)thiourea is COCOc1c(NC(=S)Nc2ccccc2O)cc(OC)cc1C(C)(C)C.
What is the InChIKey of 1-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)phenyl]-3-(2-hydroxyphenyl)thiourea?
The InChIKey is JYXUWLPWJVCTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-20(2,3)14-10-13(25-5)11-16(18(14)26-12-24-4)22-19(27)21-15-8-6-7-9-17(15)23/h6-11,23H,12H2,1-5H3,(H2,21,22,27).
What are the key properties of 1-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)phenyl]-3-(2-hydroxyphenyl)thiourea?
1-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)phenyl]-3-(2-hydroxyphenyl)thiourea has a molecular weight of 390.51 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-methoxy-2-(methoxymethoxy)phenyl]-3-(2-hydroxyphenyl)thiourea is sourced from PubChem (CID 139748833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).