1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-quinolin-2-ylmethylideneamino]thiourea

C23H26N4S — CID 46202218

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-quinolin-2-ylmethylideneamino]thiourea
SMILESCC(C)c1cccc(C(C)C)c1NC(=S)N/N=C/c1ccc2ccccc2n1
InChIInChI=1S/C23H26N4S/c1-15(2)19-9-7-10-20(16(3)4)22(19)26-23(28)27-24-14-18-13-12-17-8-5-6-11-21(17)25-18/h5-16H,1-4H3,(H2,26,27,28)/b24-14+
InChIKeyHZQDDJANGCUOOY-ZVHZXABRSA-N
MW390.56 g/mol
LogP5.80
Rot. Bonds5

About 1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-quinolin-2-ylmethylideneamino]thiourea

1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-quinolin-2-ylmethylideneamino]thiourea (PubChem CID 46202218) has the molecular formula C23H26N4S and a molecular weight of 390.56 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-quinolin-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-quinolin-2-ylmethylideneamino]thiourea
PubChem CID46202218
Molecular FormulaC23H26N4S
Molecular Weight390.56 g/mol
Exact Mass390.19
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-quinolin-2-ylmethylideneamino]thiourea
SMILESCC(C)c1cccc(C(C)C)c1NC(=S)N/N=C/c1ccc2ccccc2n1
InChIInChI=1S/C23H26N4S/c1-15(2)19-9-7-10-20(16(3)4)22(19)26-23(28)27-24-14-18-13-12-17-8-5-6-11-21(17)25-18/h5-16H,1-4H3,(H2,26,27,28)/b24-14+
InChIKeyHZQDDJANGCUOOY-ZVHZXABRSA-N
XLogP5.80
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.80
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-(3-methylphenyl)-3-[(E)-quinolin-2-ylmethylideneamino]thiourea
CID 46206773
N-(2-methyl-6-propan-2-ylphenyl)-1-quinolin-2-ylmethanimine
CID 20706875
N-[(Z)-quinolin-2-ylmethylideneamino]thiomorpholine-4-carbothioamide
CID 155524028
4-hydroxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide
CID 139203008
1-[(E)-(6-bromo-2-pyridinyl)methylideneamino]-3-phenylthiourea
CID 162651981
4-methoxy-N-(quinolin-2-ylmethylideneamino)benzamide
CID 54345301
(Z)-1-quinolin-2-yl-N-[(Z)-quinolin-2-ylmethylideneamino]methanimine
CID 6299697
3-hydroxy-N-[(E)-quinolin-2-ylmethylideneamino]naphthalene-2-carboxamide
CID 118569920
1-(3-methylbutyl)-3-[(Z)-quinoxalin-2-ylmethylideneamino]thiourea
CID 9241154
1-[(2-methoxyphenyl)methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
CID 75596667
1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 134116326
1-(3,4-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687858

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-quinolin-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-quinolin-2-ylmethylideneamino]thiourea (CID 46202218) is 1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-quinolin-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-quinolin-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-quinolin-2-ylmethylideneamino]thiourea is CC(C)c1cccc(C(C)C)c1NC(=S)N/N=C/c1ccc2ccccc2n1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-quinolin-2-ylmethylideneamino]thiourea?
The InChIKey is HZQDDJANGCUOOY-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H26N4S/c1-15(2)19-9-7-10-20(16(3)4)22(19)26-23(28)27-24-14-18-13-12-17-8-5-6-11-21(17)25-18/h5-16H,1-4H3,(H2,26,27,28)/b24-14+.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-quinolin-2-ylmethylideneamino]thiourea?
1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-quinolin-2-ylmethylideneamino]thiourea has a molecular weight of 390.56 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[(E)-quinolin-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 46202218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).