(4-hydroxy-3-methylnaphthalen-1-yl)iminothiourea

C12H11N3OS — CID 3000675

IUPAC(4-hydroxy-3-methylnaphthalen-1-yl)iminothiourea
SMILESCc1cc(/N=N/C(N)=S)c2ccccc2c1O
InChIInChI=1S/C12H11N3OS/c1-7-6-10(14-15-12(13)17)8-4-2-3-5-9(8)11(7)16/h2-6,16H,1H3,(H2,13,17)/b15-14+
InChIKeyUCETUOPZQQBVMH-CCEZHUSRSA-N
MW245.31 g/mol
LogP3.18
Rot. Bonds1

About (4-hydroxy-3-methylnaphthalen-1-yl)iminothiourea

(4-hydroxy-3-methylnaphthalen-1-yl)iminothiourea (PubChem CID 3000675) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is (4-hydroxy-3-methylnaphthalen-1-yl)iminothiourea.

Molecular Properties

Compound Name(4-hydroxy-3-methylnaphthalen-1-yl)iminothiourea
PubChem CID3000675
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name(4-hydroxy-3-methylnaphthalen-1-yl)iminothiourea
SMILESCc1cc(/N=N/C(N)=S)c2ccccc2c1O
InChIInChI=1S/C12H11N3OS/c1-7-6-10(14-15-12(13)17)8-4-2-3-5-9(8)11(7)16/h2-6,16H,1H3,(H2,13,17)/b15-14+
InChIKeyUCETUOPZQQBVMH-CCEZHUSRSA-N
XLogP3.18
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methylnaphthalen-1-yl)iminothiourea?
The IUPAC name of (4-hydroxy-3-methylnaphthalen-1-yl)iminothiourea (CID 3000675) is (4-hydroxy-3-methylnaphthalen-1-yl)iminothiourea.
What is the SMILES notation for (4-hydroxy-3-methylnaphthalen-1-yl)iminothiourea?
The canonical SMILES for (4-hydroxy-3-methylnaphthalen-1-yl)iminothiourea is Cc1cc(/N=N/C(N)=S)c2ccccc2c1O.
What is the InChIKey of (4-hydroxy-3-methylnaphthalen-1-yl)iminothiourea?
The InChIKey is UCETUOPZQQBVMH-CCEZHUSRSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-7-6-10(14-15-12(13)17)8-4-2-3-5-9(8)11(7)16/h2-6,16H,1H3,(H2,13,17)/b15-14+.
What are the key properties of (4-hydroxy-3-methylnaphthalen-1-yl)iminothiourea?
(4-hydroxy-3-methylnaphthalen-1-yl)iminothiourea has a molecular weight of 245.31 g/mol, XLogP of 3.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methylnaphthalen-1-yl)iminothiourea is sourced from PubChem (CID 3000675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).