[2,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalen-1-yl]iminothiourea

C16H17N3O2S — CID 164610428

IUPAC[2,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalen-1-yl]iminothiourea
SMILESCC(C)=CCc1c(O)c(/N=N/C(N)=S)c2ccccc2c1O
InChIInChI=1S/C16H17N3O2S/c1-9(2)7-8-12-14(20)11-6-4-3-5-10(11)13(15(12)21)18-19-16(17)22/h3-7,20-21H,8H2,1-2H3,(H2,17,22)/b19-18+
InChIKeyKUCSGLQNLZAAQY-VHEBQXMUSA-N
MW315.40 g/mol
LogP4.09
Rot. Bonds3

About [2,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalen-1-yl]iminothiourea

[2,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalen-1-yl]iminothiourea (PubChem CID 164610428) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is [2,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalen-1-yl]iminothiourea.

Molecular Properties

Compound Name[2,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalen-1-yl]iminothiourea
PubChem CID164610428
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name[2,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalen-1-yl]iminothiourea
SMILESCC(C)=CCc1c(O)c(/N=N/C(N)=S)c2ccccc2c1O
InChIInChI=1S/C16H17N3O2S/c1-9(2)7-8-12-14(20)11-6-4-3-5-10(11)13(15(12)21)18-19-16(17)22/h3-7,20-21H,8H2,1-2H3,(H2,17,22)/b19-18+
InChIKeyKUCSGLQNLZAAQY-VHEBQXMUSA-N
XLogP4.09
TPSA91.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalen-1-yl]iminothiourea?
The IUPAC name of [2,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalen-1-yl]iminothiourea (CID 164610428) is [2,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalen-1-yl]iminothiourea.
What is the SMILES notation for [2,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalen-1-yl]iminothiourea?
The canonical SMILES for [2,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalen-1-yl]iminothiourea is CC(C)=CCc1c(O)c(/N=N/C(N)=S)c2ccccc2c1O.
What is the InChIKey of [2,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalen-1-yl]iminothiourea?
The InChIKey is KUCSGLQNLZAAQY-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-9(2)7-8-12-14(20)11-6-4-3-5-10(11)13(15(12)21)18-19-16(17)22/h3-7,20-21H,8H2,1-2H3,(H2,17,22)/b19-18+.
What are the key properties of [2,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalen-1-yl]iminothiourea?
[2,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalen-1-yl]iminothiourea has a molecular weight of 315.40 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dihydroxy-3-(3-methylbut-2-enyl)naphthalen-1-yl]iminothiourea is sourced from PubChem (CID 164610428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).