1-tert-butyl-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea

C20H25N3O2S — CID 2798118

IUPAC1-tert-butyl-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cccc(C=NNC(=S)NC(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C20H25N3O2S/c1-20(2,3)22-19(26)23-21-13-16-11-8-12-17(24-4)18(16)25-14-15-9-6-5-7-10-15/h5-13H,14H2,1-4H3,(H2,22,23,26)
InChIKeyYDDHQIGXJCBBFH-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.87
Rot. Bonds6

About 1-tert-butyl-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea

1-tert-butyl-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea (PubChem CID 2798118) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea
PubChem CID2798118
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name1-tert-butyl-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cccc(C=NNC(=S)NC(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C20H25N3O2S/c1-20(2,3)22-19(26)23-21-13-16-11-8-12-17(24-4)18(16)25-14-15-9-6-5-7-10-15/h5-13H,14H2,1-4H3,(H2,22,23,26)
InChIKeyYDDHQIGXJCBBFH-UHFFFAOYSA-N
XLogP3.87
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
CID 4607886
1-ethyl-3-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7710641
4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193703
4-amino-N-[(Z)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110514932
2-amino-N-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110339182
1-[(E)-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 44636928
1-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3632699
1-tert-butyl-3-[(2-propoxyphenyl)methylideneamino]thiourea
CID 2725353
[(E)-[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 110340334
[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 168535031
4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193154
1-methyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7575217

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea (CID 2798118) is 1-tert-butyl-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea is COc1cccc(C=NNC(=S)NC(C)(C)C)c1OCc1ccccc1.
What is the InChIKey of 1-tert-butyl-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea?
The InChIKey is YDDHQIGXJCBBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-20(2,3)22-19(26)23-21-13-16-11-8-12-17(24-4)18(16)25-14-15-9-6-5-7-10-15/h5-13H,14H2,1-4H3,(H2,22,23,26).
What are the key properties of 1-tert-butyl-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea?
1-tert-butyl-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea has a molecular weight of 371.51 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 2798118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).