1-(3-methylphenyl)-3-[(E)-quinolin-2-ylmethylideneamino]thiourea

C18H16N4S — CID 46206773

IUPAC1-(3-methylphenyl)-3-[(E)-quinolin-2-ylmethylideneamino]thiourea
SMILESCc1cccc(NC(=S)N/N=C/c2ccc3ccccc3n2)c1
InChIInChI=1S/C18H16N4S/c1-13-5-4-7-15(11-13)21-18(23)22-19-12-16-10-9-14-6-2-3-8-17(14)20-16/h2-12H,1H3,(H2,21,22,23)/b19-12+
InChIKeyDRYPZXZNHIPURN-XDHOZWIPSA-N
MW320.42 g/mol
LogP3.86
Rot. Bonds3

About 1-(3-methylphenyl)-3-[(E)-quinolin-2-ylmethylideneamino]thiourea

1-(3-methylphenyl)-3-[(E)-quinolin-2-ylmethylideneamino]thiourea (PubChem CID 46206773) has the molecular formula C18H16N4S and a molecular weight of 320.42 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(E)-quinolin-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(E)-quinolin-2-ylmethylideneamino]thiourea
PubChem CID46206773
Molecular FormulaC18H16N4S
Molecular Weight320.42 g/mol
Exact Mass320.11
IUPAC Name1-(3-methylphenyl)-3-[(E)-quinolin-2-ylmethylideneamino]thiourea
SMILESCc1cccc(NC(=S)N/N=C/c2ccc3ccccc3n2)c1
InChIInChI=1S/C18H16N4S/c1-13-5-4-7-15(11-13)21-18(23)22-19-12-16-10-9-14-6-2-3-8-17(14)20-16/h2-12H,1H3,(H2,21,22,23)/b19-12+
InChIKeyDRYPZXZNHIPURN-XDHOZWIPSA-N
XLogP3.86
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.86
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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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-quinolin-2-ylmethylideneamino]thiourea
CID 46202218
1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 3729983
1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 45054455
N-(3-methylphenyl)quinoline-2-carbothioamide
CID 805782
1-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 693364
1-[(E)-(6-bromo-2-pyridinyl)methylideneamino]-3-phenylthiourea
CID 162651981
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 6898031
1-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 5331566
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136816674
1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 5332459
1-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136782228
1-(cyclohexylideneamino)-3-(3-methylphenyl)thiourea
CID 3652809

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(E)-quinolin-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-[(E)-quinolin-2-ylmethylideneamino]thiourea (CID 46206773) is 1-(3-methylphenyl)-3-[(E)-quinolin-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(E)-quinolin-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(E)-quinolin-2-ylmethylideneamino]thiourea is Cc1cccc(NC(=S)N/N=C/c2ccc3ccccc3n2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(E)-quinolin-2-ylmethylideneamino]thiourea?
The InChIKey is DRYPZXZNHIPURN-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H16N4S/c1-13-5-4-7-15(11-13)21-18(23)22-19-12-16-10-9-14-6-2-3-8-17(14)20-16/h2-12H,1H3,(H2,21,22,23)/b19-12+.
What are the key properties of 1-(3-methylphenyl)-3-[(E)-quinolin-2-ylmethylideneamino]thiourea?
1-(3-methylphenyl)-3-[(E)-quinolin-2-ylmethylideneamino]thiourea has a molecular weight of 320.42 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(E)-quinolin-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 46206773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).