[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea

C12H11N3OS — CID 135400403

IUPAC[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C12H11N3OS/c13-12(17)15-14-7-10-9-4-2-1-3-8(9)5-6-11(10)16/h1-7,16H,(H3,13,15,17)/b14-7+
InChIKeyINVDVNVYLCEPSF-VGOFMYFVSA-N
MW245.31 g/mol
LogP1.71
Rot. Bonds2

About [(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea

[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea (PubChem CID 135400403) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is [(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
PubChem CID135400403
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C12H11N3OS/c13-12(17)15-14-7-10-9-4-2-1-3-8(9)5-6-11(10)16/h1-7,16H,(H3,13,15,17)/b14-7+
InChIKeyINVDVNVYLCEPSF-VGOFMYFVSA-N
XLogP1.71
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea (CID 135400403) is [(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea is NC(=S)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of [(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
The InChIKey is INVDVNVYLCEPSF-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H11N3OS/c13-12(17)15-14-7-10-9-4-2-1-3-8(9)5-6-11(10)16/h1-7,16H,(H3,13,15,17)/b14-7+.
What are the key properties of [(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea has a molecular weight of 245.31 g/mol, XLogP of 1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea is sourced from PubChem (CID 135400403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).