1-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea

C25H25N3O2S — CID 5156434

IUPAC1-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C25H25N3O2S/c1-2-15-26-25(31)28-27-17-22-13-14-23(29-18-20-9-5-3-6-10-20)24(16-22)30-19-21-11-7-4-8-12-21/h2-14,16-17H,1,15,18-19H2,(H2,26,28,31)
InChIKeyYDTWYYKFVVJNBT-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.83
Rot. Bonds10

About 1-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea

1-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 5156434) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID5156434
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name1-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C25H25N3O2S/c1-2-15-26-25(31)28-27-17-22-13-14-23(29-18-20-9-5-3-6-10-20)24(16-22)30-19-21-11-7-4-8-12-21/h2-14,16-17H,1,15,18-19H2,(H2,26,28,31)
InChIKeyYDTWYYKFVVJNBT-UHFFFAOYSA-N
XLogP4.83
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 5142065
1-[(E)-[3-ethoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 110339000
1-[(Z)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 6297931
1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 7453829
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 4607949
1-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7453812
1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 3403328
N-[(Z)-[3,4-bis(phenylmethoxy)phenyl]methylideneamino]acetamide
CID 6117131
[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]urea
CID 1267665
1-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 110341327
1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3585337
1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6163817

Frequently Asked Questions

What is the IUPAC name of 1-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea (CID 5156434) is 1-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)NN=Cc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of 1-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is YDTWYYKFVVJNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-2-15-26-25(31)28-27-17-22-13-14-23(29-18-20-9-5-3-6-10-20)24(16-22)30-19-21-11-7-4-8-12-21/h2-14,16-17H,1,15,18-19H2,(H2,26,28,31).
What are the key properties of 1-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea?
1-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 431.56 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 5156434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).