[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea

C12H15N3OS — CID 71602930

IUPAC[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea
SMILESCOc1ccc2c(c1)/C(=N/NC(N)=S)CCC2
InChIInChI=1S/C12H15N3OS/c1-16-9-6-5-8-3-2-4-11(10(8)7-9)14-15-12(13)17/h5-7H,2-4H2,1H3,(H3,13,15,17)/b14-11+
InChIKeyNGIIRWGCDGUKFT-SDNWHVSQSA-N
MW249.34 g/mol
LogP1.57
Rot. Bonds2

About [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea

[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea (PubChem CID 71602930) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea
PubChem CID71602930
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea
SMILESCOc1ccc2c(c1)/C(=N/NC(N)=S)CCC2
InChIInChI=1S/C12H15N3OS/c1-16-9-6-5-8-3-2-4-11(10(8)7-9)14-15-12(13)17/h5-7H,2-4H2,1H3,(H3,13,15,17)/b14-11+
InChIKeyNGIIRWGCDGUKFT-SDNWHVSQSA-N
XLogP1.57
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea?
The IUPAC name of [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea (CID 71602930) is [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea.
What is the SMILES notation for [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea?
The canonical SMILES for [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea is COc1ccc2c(c1)/C(=N/NC(N)=S)CCC2.
What is the InChIKey of [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea?
The InChIKey is NGIIRWGCDGUKFT-SDNWHVSQSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-16-9-6-5-8-3-2-4-11(10(8)7-9)14-15-12(13)17/h5-7H,2-4H2,1H3,(H3,13,15,17)/b14-11+.
What are the key properties of [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea?
[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea has a molecular weight of 249.34 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea is sourced from PubChem (CID 71602930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).