1-[(3,4-dihydroxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea

C16H26N2O2S — CID 3540503

IUPAC1-[(3,4-dihydroxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)NCc1ccc(O)c(O)c1
InChIInChI=1S/C16H26N2O2S/c1-15(2,3)10-16(4,5)18-14(21)17-9-11-6-7-12(19)13(20)8-11/h6-8,19-20H,9-10H2,1-5H3,(H2,17,18,21)
InChIKeyFYXNOORZRBTYGE-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.28
Rot. Bonds4

About 1-[(3,4-dihydroxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea

1-[(3,4-dihydroxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea (PubChem CID 3540503) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-[(3,4-dihydroxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-[(3,4-dihydroxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
PubChem CID3540503
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-[(3,4-dihydroxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)NCc1ccc(O)c(O)c1
InChIInChI=1S/C16H26N2O2S/c1-15(2,3)10-16(4,5)18-14(21)17-9-11-6-7-12(19)13(20)8-11/h6-8,19-20H,9-10H2,1-5H3,(H2,17,18,21)
InChIKeyFYXNOORZRBTYGE-UHFFFAOYSA-N
XLogP3.28
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dihydroxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The IUPAC name of 1-[(3,4-dihydroxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea (CID 3540503) is 1-[(3,4-dihydroxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea.
What is the SMILES notation for 1-[(3,4-dihydroxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The canonical SMILES for 1-[(3,4-dihydroxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea is CC(C)(C)CC(C)(C)NC(=S)NCc1ccc(O)c(O)c1.
What is the InChIKey of 1-[(3,4-dihydroxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The InChIKey is FYXNOORZRBTYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-15(2,3)10-16(4,5)18-14(21)17-9-11-6-7-12(19)13(20)8-11/h6-8,19-20H,9-10H2,1-5H3,(H2,17,18,21).
What are the key properties of 1-[(3,4-dihydroxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
1-[(3,4-dihydroxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea has a molecular weight of 310.46 g/mol, XLogP of 3.28, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dihydroxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea is sourced from PubChem (CID 3540503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).