(3E)-3-[(2-diphenylphosphanylanilino)-phenylmethylidene]-1,1-diethylthiourea

C30H30N3PS — CID 177451514

IUPAC(3E)-3-[(2-diphenylphosphanylanilino)-phenylmethylidene]-1,1-diethylthiourea
SMILESCCN(CC)C(=S)/N=C(/Nc1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30N3PS/c1-3-33(4-2)30(35)32-29(24-16-8-5-9-17-24)31-27-22-14-15-23-28(27)34(25-18-10-6-11-19-25)26-20-12-7-13-21-26/h5-23H,3-4H2,1-2H3,(H,31,32,35)
InChIKeyDHRRIEUAAQVBMV-UHFFFAOYSA-N
MW495.63 g/mol
LogP5.93
Rot. Bonds7

About (3E)-3-[(2-diphenylphosphanylanilino)-phenylmethylidene]-1,1-diethylthiourea

(3E)-3-[(2-diphenylphosphanylanilino)-phenylmethylidene]-1,1-diethylthiourea (PubChem CID 177451514) has the molecular formula C30H30N3PS and a molecular weight of 495.63 g/mol. Its IUPAC name is (3E)-3-[(2-diphenylphosphanylanilino)-phenylmethylidene]-1,1-diethylthiourea.

Molecular Properties

Compound Name(3E)-3-[(2-diphenylphosphanylanilino)-phenylmethylidene]-1,1-diethylthiourea
PubChem CID177451514
Molecular FormulaC30H30N3PS
Molecular Weight495.63 g/mol
Exact Mass495.19
IUPAC Name(3E)-3-[(2-diphenylphosphanylanilino)-phenylmethylidene]-1,1-diethylthiourea
SMILESCCN(CC)C(=S)/N=C(/Nc1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30N3PS/c1-3-33(4-2)30(35)32-29(24-16-8-5-9-17-24)31-27-22-14-15-23-28(27)34(25-18-10-6-11-19-25)26-20-12-7-13-21-26/h5-23H,3-4H2,1-2H3,(H,31,32,35)
InChIKeyDHRRIEUAAQVBMV-UHFFFAOYSA-N
XLogP5.93
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-N-(diethylcarbamothioyl)-C-phenylcarbonimidoyl]amino]benzoic acid
CID 139127842
[diethylamino(phenyl)methylidene]carbamothioylcarbamic acid
CID 173131051
N-[[diethylamino(phenyl)methylidene]carbamothioyl]benzamide
CID 90791019
N-[(E)-1-(diethylamino)ethylidenecarbamothioyl]benzamide
CID 87663130
tert-butyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-phenylphosphanyl]phenyl]carbamate
CID 11179384
[2-[(2-diphenylphosphanylphenyl)-diethylsilyl]phenyl]-diphenylphosphane
CID 102440312
1-[anilino(phenyl)methylidene]-3-phenylthiourea
CID 2853502
2-diphenylphosphanyl-N-[2-[(2-diphenylphosphanylbenzoyl)amino]phenyl]benzamide
CID 5242066
N-[(2-methylanilino)-phenylmethylidene]piperidine-1-carbothioamide
CID 3166053
(2-diphenylphosphanylphenyl)-diphenylphosphane;titanium
CID 174974517
2-(2-diphenylphosphanylphenyl)ethane-1,1,1-triol
CID 155445648
(E)-1-diphenylphosphanyl-N,N-diethyl-2-trimethylsilylprop-1-en-1-amine
CID 134934193

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-diphenylphosphanylanilino)-phenylmethylidene]-1,1-diethylthiourea?
The IUPAC name of (3E)-3-[(2-diphenylphosphanylanilino)-phenylmethylidene]-1,1-diethylthiourea (CID 177451514) is (3E)-3-[(2-diphenylphosphanylanilino)-phenylmethylidene]-1,1-diethylthiourea.
What is the SMILES notation for (3E)-3-[(2-diphenylphosphanylanilino)-phenylmethylidene]-1,1-diethylthiourea?
The canonical SMILES for (3E)-3-[(2-diphenylphosphanylanilino)-phenylmethylidene]-1,1-diethylthiourea is CCN(CC)C(=S)/N=C(/Nc1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (3E)-3-[(2-diphenylphosphanylanilino)-phenylmethylidene]-1,1-diethylthiourea?
The InChIKey is DHRRIEUAAQVBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N3PS/c1-3-33(4-2)30(35)32-29(24-16-8-5-9-17-24)31-27-22-14-15-23-28(27)34(25-18-10-6-11-19-25)26-20-12-7-13-21-26/h5-23H,3-4H2,1-2H3,(H,31,32,35).
What are the key properties of (3E)-3-[(2-diphenylphosphanylanilino)-phenylmethylidene]-1,1-diethylthiourea?
(3E)-3-[(2-diphenylphosphanylanilino)-phenylmethylidene]-1,1-diethylthiourea has a molecular weight of 495.63 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-diphenylphosphanylanilino)-phenylmethylidene]-1,1-diethylthiourea is sourced from PubChem (CID 177451514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).