N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide

C21H26N2O5S — CID 2904785

IUPACN-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCCC(C)c1ccc(O)c(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C21H26N2O5S/c1-6-12(2)13-7-8-16(24)15(9-13)22-21(29)23-20(25)14-10-17(26-3)19(28-5)18(11-14)27-4/h7-12,24H,6H2,1-5H3,(H2,22,23,25,29)
InChIKeyUTZJKXCNVNJARY-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.06
Rot. Bonds7

About N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide

N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 2904785) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID2904785
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCCC(C)c1ccc(O)c(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C21H26N2O5S/c1-6-12(2)13-7-8-16(24)15(9-13)22-21(29)23-20(25)14-10-17(26-3)19(28-5)18(11-14)27-4/h7-12,24H,6H2,1-5H3,(H2,22,23,25,29)
InChIKeyUTZJKXCNVNJARY-UHFFFAOYSA-N
XLogP4.06
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172592
3,5-dibromo-N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 17113668
3,5-dibromo-N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 26019751
N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]acetamide
CID 17099998
N-[[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 1344927
N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 1227248
N-(2-butan-2-ylphenyl)-3,4,5-trimethoxybenzamide
CID 11841254
N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 2904906
N-(5-chloro-2-hydroxyphenyl)-3,4,5-trimethoxybenzamide
CID 835945
N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139114
N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide
CID 2796467
3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 1048241

Frequently Asked Questions

What is the IUPAC name of N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide (CID 2904785) is N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide is CCC(C)c1ccc(O)c(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is UTZJKXCNVNJARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-6-12(2)13-7-8-16(24)15(9-13)22-21(29)23-20(25)14-10-17(26-3)19(28-5)18(11-14)27-4/h7-12,24H,6H2,1-5H3,(H2,22,23,25,29).
What are the key properties of N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 418.52 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-butan-2-yl-2-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 2904785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).