1,3-bis[(2-propan-2-yloxyphenyl)methylideneamino]thiourea

C21H26N4O2S — CID 2566373

IUPAC1,3-bis[(2-propan-2-yloxyphenyl)methylideneamino]thiourea
SMILESCC(C)Oc1ccccc1C=NNC(=S)NN=Cc1ccccc1OC(C)C
InChIInChI=1S/C21H26N4O2S/c1-15(2)26-19-11-7-5-9-17(19)13-22-24-21(28)25-23-14-18-10-6-8-12-20(18)27-16(3)4/h5-16H,1-4H3,(H2,24,25,28)
InChIKeyFIQPZVHVADHEFG-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.09
Rot. Bonds8

About 1,3-bis[(2-propan-2-yloxyphenyl)methylideneamino]thiourea

1,3-bis[(2-propan-2-yloxyphenyl)methylideneamino]thiourea (PubChem CID 2566373) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1,3-bis[(2-propan-2-yloxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1,3-bis[(2-propan-2-yloxyphenyl)methylideneamino]thiourea
PubChem CID2566373
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name1,3-bis[(2-propan-2-yloxyphenyl)methylideneamino]thiourea
SMILESCC(C)Oc1ccccc1C=NNC(=S)NN=Cc1ccccc1OC(C)C
InChIInChI=1S/C21H26N4O2S/c1-15(2)26-19-11-7-5-9-17(19)13-22-24-21(28)25-23-14-18-10-6-8-12-20(18)27-16(3)4/h5-16H,1-4H3,(H2,24,25,28)
InChIKeyFIQPZVHVADHEFG-UHFFFAOYSA-N
XLogP4.09
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N,N'-bis[(E)-(2-propan-2-yloxyphenyl)methylideneamino]oxamide
CID 5334919
4-fluoro-N-[(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 841414
4-fluoro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 5412153
4-chloro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 124508573
1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 6301268
3,4-dimethyl-N-[(2-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110841094
N-(4-methoxyphenyl)-2-propan-2-yl-N'-[(2-propan-2-yloxyphenyl)methylideneamino]propanediamide
CID 4043475
1-(2-methoxyphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 2404947
1-[(E)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
CID 6901845
1-[(2-methoxyphenyl)methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
CID 75596667
1,3-bis[(2-hydroxyphenyl)methylideneamino]thiourea
CID 3446799
N-methoxy-1-(2-propan-2-yloxyphenyl)methanimine
CID 73094502

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2-propan-2-yloxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1,3-bis[(2-propan-2-yloxyphenyl)methylideneamino]thiourea (CID 2566373) is 1,3-bis[(2-propan-2-yloxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1,3-bis[(2-propan-2-yloxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1,3-bis[(2-propan-2-yloxyphenyl)methylideneamino]thiourea is CC(C)Oc1ccccc1C=NNC(=S)NN=Cc1ccccc1OC(C)C.
What is the InChIKey of 1,3-bis[(2-propan-2-yloxyphenyl)methylideneamino]thiourea?
The InChIKey is FIQPZVHVADHEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-15(2)26-19-11-7-5-9-17(19)13-22-24-21(28)25-23-14-18-10-6-8-12-20(18)27-16(3)4/h5-16H,1-4H3,(H2,24,25,28).
What are the key properties of 1,3-bis[(2-propan-2-yloxyphenyl)methylideneamino]thiourea?
1,3-bis[(2-propan-2-yloxyphenyl)methylideneamino]thiourea has a molecular weight of 398.53 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2-propan-2-yloxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 2566373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).