[(3-benzyl-8-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea

C18H19N3S2 — CID 141282510

IUPAC[(3-benzyl-8-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESCc1cccc2c1SCC(Cc1ccccc1)C2=NNC(N)=S
InChIInChI=1S/C18H19N3S2/c1-12-6-5-9-15-16(20-21-18(19)22)14(11-23-17(12)15)10-13-7-3-2-4-8-13/h2-9,14H,10-11H2,1H3,(H3,19,21,22)
InChIKeyIPLRNNHCYRLKKV-UHFFFAOYSA-N
MW341.51 g/mol
LogP3.50
Rot. Bonds3

About [(3-benzyl-8-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea

[(3-benzyl-8-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (PubChem CID 141282510) has the molecular formula C18H19N3S2 and a molecular weight of 341.51 g/mol. Its IUPAC name is [(3-benzyl-8-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(3-benzyl-8-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
PubChem CID141282510
Molecular FormulaC18H19N3S2
Molecular Weight341.51 g/mol
Exact Mass341.10
IUPAC Name[(3-benzyl-8-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESCc1cccc2c1SCC(Cc1ccccc1)C2=NNC(N)=S
InChIInChI=1S/C18H19N3S2/c1-12-6-5-9-15-16(20-21-18(19)22)14(11-23-17(12)15)10-13-7-3-2-4-8-13/h2-9,14H,10-11H2,1H3,(H3,19,21,22)
InChIKeyIPLRNNHCYRLKKV-UHFFFAOYSA-N
XLogP3.50
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.51
LogP ≤ 53.50
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 [(3-benzyl-8-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The IUPAC name of [(3-benzyl-8-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (CID 141282510) is [(3-benzyl-8-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.
What is the SMILES notation for [(3-benzyl-8-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The canonical SMILES for [(3-benzyl-8-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is Cc1cccc2c1SCC(Cc1ccccc1)C2=NNC(N)=S.
What is the InChIKey of [(3-benzyl-8-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The InChIKey is IPLRNNHCYRLKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S2/c1-12-6-5-9-15-16(20-21-18(19)22)14(11-23-17(12)15)10-13-7-3-2-4-8-13/h2-9,14H,10-11H2,1H3,(H3,19,21,22).
What are the key properties of [(3-benzyl-8-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
[(3-benzyl-8-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea has a molecular weight of 341.51 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-benzyl-8-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is sourced from PubChem (CID 141282510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).