[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]thiourea

C18H21N3S — CID 59337688

IUPAC[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]thiourea
SMILESCC1(C)CCN(c2ccccc2NC(N)=S)c2ccccc21
InChIInChI=1S/C18H21N3S/c1-18(2)11-12-21(15-9-5-3-7-13(15)18)16-10-6-4-8-14(16)20-17(19)22/h3-10H,11-12H2,1-2H3,(H3,19,20,22)
InChIKeyLVJHMSWLKXUGKJ-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.16
Rot. Bonds2

About [2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]thiourea

[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]thiourea (PubChem CID 59337688) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is [2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]thiourea
PubChem CID59337688
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]thiourea
SMILESCC1(C)CCN(c2ccccc2NC(N)=S)c2ccccc21
InChIInChI=1S/C18H21N3S/c1-18(2)11-12-21(15-9-5-3-7-13(15)18)16-10-6-4-8-14(16)20-17(19)22/h3-10H,11-12H2,1-2H3,(H3,19,20,22)
InChIKeyLVJHMSWLKXUGKJ-UHFFFAOYSA-N
XLogP4.16
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]thiourea?
The IUPAC name of [2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]thiourea (CID 59337688) is [2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]thiourea.
What is the SMILES notation for [2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]thiourea?
The canonical SMILES for [2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]thiourea is CC1(C)CCN(c2ccccc2NC(N)=S)c2ccccc21.
What is the InChIKey of [2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]thiourea?
The InChIKey is LVJHMSWLKXUGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c1-18(2)11-12-21(15-9-5-3-7-13(15)18)16-10-6-4-8-14(16)20-17(19)22/h3-10H,11-12H2,1-2H3,(H3,19,20,22).
What are the key properties of [2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]thiourea?
[2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]thiourea has a molecular weight of 311.45 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-dimethyl-2,3-dihydroquinolin-1-yl)phenyl]thiourea is sourced from PubChem (CID 59337688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).