1-(2-phenylethyl)-3-[(Z)-[4-[(Z)-(2-phenylethylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea

C26H28N6S2 — CID 6146871

IUPAC1-(2-phenylethyl)-3-[(Z)-[4-[(Z)-(2-phenylethylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
SMILESS=C(NCCc1ccccc1)N/N=C\c1ccc(/C=N\NC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C26H28N6S2/c33-25(27-17-15-21-7-3-1-4-8-21)31-29-19-23-11-13-24(14-12-23)20-30-32-26(34)28-18-16-22-9-5-2-6-10-22/h1-14,19-20H,15-18H2,(H2,27,31,33)(H2,28,32,34)/b29-19-,30-20-
InChIKeyCHWWVPQTFDEVJH-NAZWXXJZSA-N
MW488.69 g/mol
LogP3.77
Rot. Bonds10

About 1-(2-phenylethyl)-3-[(Z)-[4-[(Z)-(2-phenylethylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea

1-(2-phenylethyl)-3-[(Z)-[4-[(Z)-(2-phenylethylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea (PubChem CID 6146871) has the molecular formula C26H28N6S2 and a molecular weight of 488.69 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-[(Z)-[4-[(Z)-(2-phenylethylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-[(Z)-[4-[(Z)-(2-phenylethylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
PubChem CID6146871
Molecular FormulaC26H28N6S2
Molecular Weight488.69 g/mol
Exact Mass488.18
IUPAC Name1-(2-phenylethyl)-3-[(Z)-[4-[(Z)-(2-phenylethylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
SMILESS=C(NCCc1ccccc1)N/N=C\c1ccc(/C=N\NC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C26H28N6S2/c33-25(27-17-15-21-7-3-1-4-8-21)31-29-19-23-11-13-24(14-12-23)20-30-32-26(34)28-18-16-22-9-5-2-6-10-22/h1-14,19-20H,15-18H2,(H2,27,31,33)(H2,28,32,34)/b29-19-,30-20-
InChIKeyCHWWVPQTFDEVJH-NAZWXXJZSA-N
XLogP3.77
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.69
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[(3,4-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 2396035
1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 42912592
N'-(benzylideneamino)-N-(2-phenylethyl)propanediamide
CID 3102448
4-[[[3-oxo-3-(2-phenylethylamino)propanoyl]hydrazinylidene]methyl]benzoic acid
CID 2254790
1-benzyl-3-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea
CID 5410280
1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 4593913
1-[(E)-benzylideneamino]-3-hydroxythiourea
CID 16729007
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 9216612
1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3271002
1-amino-3-[(Z)-benzylideneamino]thiourea
CID 6082956
1-benzyl-3-[(3-bromo-4-fluorophenyl)methylideneamino]thiourea
CID 1209467

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-[(Z)-[4-[(Z)-(2-phenylethylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-(2-phenylethyl)-3-[(Z)-[4-[(Z)-(2-phenylethylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea (CID 6146871) is 1-(2-phenylethyl)-3-[(Z)-[4-[(Z)-(2-phenylethylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-(2-phenylethyl)-3-[(Z)-[4-[(Z)-(2-phenylethylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-(2-phenylethyl)-3-[(Z)-[4-[(Z)-(2-phenylethylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea is S=C(NCCc1ccccc1)N/N=C\c1ccc(/C=N\NC(=S)NCCc2ccccc2)cc1.
What is the InChIKey of 1-(2-phenylethyl)-3-[(Z)-[4-[(Z)-(2-phenylethylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea?
The InChIKey is CHWWVPQTFDEVJH-NAZWXXJZSA-N. The full InChI is InChI=1S/C26H28N6S2/c33-25(27-17-15-21-7-3-1-4-8-21)31-29-19-23-11-13-24(14-12-23)20-30-32-26(34)28-18-16-22-9-5-2-6-10-22/h1-14,19-20H,15-18H2,(H2,27,31,33)(H2,28,32,34)/b29-19-,30-20-.
What are the key properties of 1-(2-phenylethyl)-3-[(Z)-[4-[(Z)-(2-phenylethylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea?
1-(2-phenylethyl)-3-[(Z)-[4-[(Z)-(2-phenylethylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea has a molecular weight of 488.69 g/mol, XLogP of 3.77, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-[(Z)-[4-[(Z)-(2-phenylethylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 6146871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).