[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]thiourea

C17H20N4S — CID 6902327

IUPAC[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]thiourea
SMILESCCN(Cc1ccccc1)c1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C17H20N4S/c1-2-21(13-15-6-4-3-5-7-15)16-10-8-14(9-11-16)12-19-20-17(18)22/h3-12H,2,13H2,1H3,(H3,18,20,22)/b19-12+
InChIKeyVABJZWVSGASDOK-XDHOZWIPSA-N
MW312.44 g/mol
LogP2.88
Rot. Bonds6

About [(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]thiourea

[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]thiourea (PubChem CID 6902327) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is [(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]thiourea
PubChem CID6902327
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]thiourea
SMILESCCN(Cc1ccccc1)c1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C17H20N4S/c1-2-21(13-15-6-4-3-5-7-15)16-10-8-14(9-11-16)12-19-20-17(18)22/h3-12H,2,13H2,1H3,(H3,18,20,22)/b19-12+
InChIKeyVABJZWVSGASDOK-XDHOZWIPSA-N
XLogP2.88
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.88
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

N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-2-phenylacetamide
CID 110515251
1-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 2382134
methyl N-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]carbamate
CID 2361352
N-[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-(diethylamino)benzamide
CID 6900909
N-benzyl-4-[(benzylhydrazinylidene)methyl]-N-ethylaniline
CID 110839639
N-[[4-[benzyl(ethyl)amino]phenyl]methylidene]hydroxylamine
CID 2394003
1-benzyl-3-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea
CID 5410280
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-phenylacetamide
CID 5404499
N-[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 6901552
1,3-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea
CID 5125504
N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 7966329
N-[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-nitrobenzamide
CID 110506592

Frequently Asked Questions

What is the IUPAC name of [(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]thiourea (CID 6902327) is [(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]thiourea is CCN(Cc1ccccc1)c1ccc(/C=N/NC(N)=S)cc1.
What is the InChIKey of [(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]thiourea?
The InChIKey is VABJZWVSGASDOK-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H20N4S/c1-2-21(13-15-6-4-3-5-7-15)16-10-8-14(9-11-16)12-19-20-17(18)22/h3-12H,2,13H2,1H3,(H3,18,20,22)/b19-12+.
What are the key properties of [(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]thiourea?
[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]thiourea has a molecular weight of 312.44 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 6902327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).