1-[(E)-[4-[butyl(ethyl)amino]phenyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea

C23H32N4S — CID 92879088

IUPAC1-[(E)-[4-[butyl(ethyl)amino]phenyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCCCCN(CC)c1ccc(/C=N/NC(=S)Nc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C23H32N4S/c1-5-7-16-27(6-2)22-14-8-19(9-15-22)17-24-26-23(28)25-21-12-10-20(11-13-21)18(3)4/h8-15,17-18H,5-7,16H2,1-4H3,(H2,25,26,28)/b24-17+
InChIKeyVCAQAWZSGOQFMG-JJIBRWJFSA-N
MW396.60 g/mol
LogP5.76
Rot. Bonds9

About 1-[(E)-[4-[butyl(ethyl)amino]phenyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea

1-[(E)-[4-[butyl(ethyl)amino]phenyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 92879088) has the molecular formula C23H32N4S and a molecular weight of 396.60 g/mol. Its IUPAC name is 1-[(E)-[4-[butyl(ethyl)amino]phenyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[4-[butyl(ethyl)amino]phenyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID92879088
Molecular FormulaC23H32N4S
Molecular Weight396.60 g/mol
Exact Mass396.23
IUPAC Name1-[(E)-[4-[butyl(ethyl)amino]phenyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCCCCN(CC)c1ccc(/C=N/NC(=S)Nc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C23H32N4S/c1-5-7-16-27(6-2)22-14-8-19(9-15-22)17-24-26-23(28)25-21-12-10-20(11-13-21)18(3)4/h8-15,17-18H,5-7,16H2,1-4H3,(H2,25,26,28)/b24-17+
InChIKeyVCAQAWZSGOQFMG-JJIBRWJFSA-N
XLogP5.76
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 55.76
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-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea
CID 5125504
1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[ethyl(propyl)amino]phenyl]methylideneamino]thiourea
CID 92879097
1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728670
2-[4-[(Z)-[(4-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenoxy]acetic acid
CID 9256110
N-[(E)-[4-[butyl(ethyl)amino]phenyl]methylideneamino]-4-hydroxybenzamide
CID 170647545
1-(4-methoxyphenyl)-3-[(E)-[4-[methyl(propyl)amino]phenyl]methylideneamino]thiourea
CID 46372581
1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7965645
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 1016533
1-(2,3-dimethylphenyl)-3-[(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 2382747
[(E)-(4-propan-2-ylphenyl)methylideneamino]thiourea
CID 6474556
1-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 3475396
N-[[4-(diethylamino)phenyl]methylideneamino]octanamide
CID 3333467

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-[butyl(ethyl)amino]phenyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(E)-[4-[butyl(ethyl)amino]phenyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea (CID 92879088) is 1-[(E)-[4-[butyl(ethyl)amino]phenyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-[4-[butyl(ethyl)amino]phenyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(E)-[4-[butyl(ethyl)amino]phenyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea is CCCCN(CC)c1ccc(/C=N/NC(=S)Nc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 1-[(E)-[4-[butyl(ethyl)amino]phenyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is VCAQAWZSGOQFMG-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H32N4S/c1-5-7-16-27(6-2)22-14-8-19(9-15-22)17-24-26-23(28)25-21-12-10-20(11-13-21)18(3)4/h8-15,17-18H,5-7,16H2,1-4H3,(H2,25,26,28)/b24-17+.
What are the key properties of 1-[(E)-[4-[butyl(ethyl)amino]phenyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea?
1-[(E)-[4-[butyl(ethyl)amino]phenyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 396.60 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-[butyl(ethyl)amino]phenyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 92879088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).