[(E)-(4-methyl-2,3-dihydroinden-1-ylidene)amino]thiourea

C11H13N3S — CID 25105509

IUPAC[(E)-(4-methyl-2,3-dihydroinden-1-ylidene)amino]thiourea
SMILESCc1cccc2c1CC/C2=N\NC(N)=S
InChIInChI=1S/C11H13N3S/c1-7-3-2-4-9-8(7)5-6-10(9)13-14-11(12)15/h2-4H,5-6H2,1H3,(H3,12,14,15)/b13-10+
InChIKeyJCJNROZDDJTEKM-JLHYYAGUSA-N
MW219.31 g/mol
LogP1.48
Rot. Bonds1

About [(E)-(4-methyl-2,3-dihydroinden-1-ylidene)amino]thiourea

[(E)-(4-methyl-2,3-dihydroinden-1-ylidene)amino]thiourea (PubChem CID 25105509) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is [(E)-(4-methyl-2,3-dihydroinden-1-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(E)-(4-methyl-2,3-dihydroinden-1-ylidene)amino]thiourea
PubChem CID25105509
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name[(E)-(4-methyl-2,3-dihydroinden-1-ylidene)amino]thiourea
SMILESCc1cccc2c1CC/C2=N\NC(N)=S
InChIInChI=1S/C11H13N3S/c1-7-3-2-4-9-8(7)5-6-10(9)13-14-11(12)15/h2-4H,5-6H2,1H3,(H3,12,14,15)/b13-10+
InChIKeyJCJNROZDDJTEKM-JLHYYAGUSA-N
XLogP1.48
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-(4-methyl-2,3-dihydroinden-1-ylidene)amino]thiourea?
The IUPAC name of [(E)-(4-methyl-2,3-dihydroinden-1-ylidene)amino]thiourea (CID 25105509) is [(E)-(4-methyl-2,3-dihydroinden-1-ylidene)amino]thiourea.
What is the SMILES notation for [(E)-(4-methyl-2,3-dihydroinden-1-ylidene)amino]thiourea?
The canonical SMILES for [(E)-(4-methyl-2,3-dihydroinden-1-ylidene)amino]thiourea is Cc1cccc2c1CC/C2=N\NC(N)=S.
What is the InChIKey of [(E)-(4-methyl-2,3-dihydroinden-1-ylidene)amino]thiourea?
The InChIKey is JCJNROZDDJTEKM-JLHYYAGUSA-N. The full InChI is InChI=1S/C11H13N3S/c1-7-3-2-4-9-8(7)5-6-10(9)13-14-11(12)15/h2-4H,5-6H2,1H3,(H3,12,14,15)/b13-10+.
What are the key properties of [(E)-(4-methyl-2,3-dihydroinden-1-ylidene)amino]thiourea?
[(E)-(4-methyl-2,3-dihydroinden-1-ylidene)amino]thiourea has a molecular weight of 219.31 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-methyl-2,3-dihydroinden-1-ylidene)amino]thiourea is sourced from PubChem (CID 25105509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).