1,3-bis[(E)-4-phenylbut-3-en-2-ylideneamino]thiourea

C21H22N4S — CID 5466074

IUPAC1,3-bis[(E)-4-phenylbut-3-en-2-ylideneamino]thiourea
SMILESC/C(C=Cc1ccccc1)=N\NC(=S)N/N=C(\C)C=Cc1ccccc1
InChIInChI=1S/C21H22N4S/c1-17(13-15-19-9-5-3-6-10-19)22-24-21(26)25-23-18(2)14-16-20-11-7-4-8-12-20/h3-16H,1-2H3,(H2,24,25,26)/b15-13?,16-14?,22-17+,23-18+
InChIKeyHUYRYEFQLRCGGD-IRHRULGRSA-N
MW362.50 g/mol
LogP4.63
Rot. Bonds6

About 1,3-bis[(E)-4-phenylbut-3-en-2-ylideneamino]thiourea

1,3-bis[(E)-4-phenylbut-3-en-2-ylideneamino]thiourea (PubChem CID 5466074) has the molecular formula C21H22N4S and a molecular weight of 362.50 g/mol. Its IUPAC name is 1,3-bis[(E)-4-phenylbut-3-en-2-ylideneamino]thiourea.

Molecular Properties

Compound Name1,3-bis[(E)-4-phenylbut-3-en-2-ylideneamino]thiourea
PubChem CID5466074
Molecular FormulaC21H22N4S
Molecular Weight362.50 g/mol
Exact Mass362.16
IUPAC Name1,3-bis[(E)-4-phenylbut-3-en-2-ylideneamino]thiourea
SMILESC/C(C=Cc1ccccc1)=N\NC(=S)N/N=C(\C)C=Cc1ccccc1
InChIInChI=1S/C21H22N4S/c1-17(13-15-19-9-5-3-6-10-19)22-24-21(26)25-23-18(2)14-16-20-11-7-4-8-12-20/h3-16H,1-2H3,(H2,24,25,26)/b15-13?,16-14?,22-17+,23-18+
InChIKeyHUYRYEFQLRCGGD-IRHRULGRSA-N
XLogP4.63
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.63
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-methyl-3-(4-phenylbut-3-en-2-ylideneamino)thiourea
CID 4989240
1-(3-chloro-2-methylphenyl)-3-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea
CID 6043094
1-(3-chloro-2-methylphenyl)-3-(4-phenylbut-3-en-2-ylideneamino)thiourea
CID 4230604
N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 724511
1,3-bis(1-phenylpent-1-en-3-ylideneamino)thiourea
CID 3005111
methyl N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]carbamate
CID 7072066
N-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]aniline
CID 6256661
N,N'-bis[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]octanediamide
CID 6321551
2,2-diphenyl-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide
CID 129431826
(NE)-N-(4-phenylbut-3-en-2-ylidene)hydroxylamine
CID 6738838
(E)-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazine
CID 92531836
N-methyl-4-phenylbut-3-en-2-imine
CID 15325561

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(E)-4-phenylbut-3-en-2-ylideneamino]thiourea?
The IUPAC name of 1,3-bis[(E)-4-phenylbut-3-en-2-ylideneamino]thiourea (CID 5466074) is 1,3-bis[(E)-4-phenylbut-3-en-2-ylideneamino]thiourea.
What is the SMILES notation for 1,3-bis[(E)-4-phenylbut-3-en-2-ylideneamino]thiourea?
The canonical SMILES for 1,3-bis[(E)-4-phenylbut-3-en-2-ylideneamino]thiourea is C/C(C=Cc1ccccc1)=N\NC(=S)N/N=C(\C)C=Cc1ccccc1.
What is the InChIKey of 1,3-bis[(E)-4-phenylbut-3-en-2-ylideneamino]thiourea?
The InChIKey is HUYRYEFQLRCGGD-IRHRULGRSA-N. The full InChI is InChI=1S/C21H22N4S/c1-17(13-15-19-9-5-3-6-10-19)22-24-21(26)25-23-18(2)14-16-20-11-7-4-8-12-20/h3-16H,1-2H3,(H2,24,25,26)/b15-13?,16-14?,22-17+,23-18+.
What are the key properties of 1,3-bis[(E)-4-phenylbut-3-en-2-ylideneamino]thiourea?
1,3-bis[(E)-4-phenylbut-3-en-2-ylideneamino]thiourea has a molecular weight of 362.50 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(E)-4-phenylbut-3-en-2-ylideneamino]thiourea is sourced from PubChem (CID 5466074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).