1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea

C20H25N3OS — CID 3284974

IUPAC1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
SMILESCC(C)CCOc1ccc(C=NNC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C20H25N3OS/c1-16(2)12-13-24-19-10-8-18(9-11-19)15-22-23-20(25)21-14-17-6-4-3-5-7-17/h3-11,15-16H,12-14H2,1-2H3,(H2,21,23,25)
InChIKeyXKAQEZBPQCRQCR-UHFFFAOYSA-N
MW355.51 g/mol
LogP4.11
Rot. Bonds8

About 1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea

1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea (PubChem CID 3284974) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
PubChem CID3284974
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
SMILESCC(C)CCOc1ccc(C=NNC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C20H25N3OS/c1-16(2)12-13-24-19-10-8-18(9-11-19)15-22-23-20(25)21-14-17-6-4-3-5-7-17/h3-11,15-16H,12-14H2,1-2H3,(H2,21,23,25)
InChIKeyXKAQEZBPQCRQCR-UHFFFAOYSA-N
XLogP4.11
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.11
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-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
CID 3959164
1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 4593913
1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 9216612
1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea
CID 6307484
1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
CID 112538696
1-benzyl-3-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110339669
1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea
CID 6883668
1-benzyl-3-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea
CID 5410280
1-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 7710540
1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683
1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 1348293

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea (CID 3284974) is 1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea is CC(C)CCOc1ccc(C=NNC(=S)NCc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea?
The InChIKey is XKAQEZBPQCRQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-16(2)12-13-24-19-10-8-18(9-11-19)15-22-23-20(25)21-14-17-6-4-3-5-7-17/h3-11,15-16H,12-14H2,1-2H3,(H2,21,23,25).
What are the key properties of 1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea?
1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea has a molecular weight of 355.51 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 3284974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).