1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea

C17H16N4S — CID 139248011

IUPAC1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@@H](NC(=S)N/N=C/c1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C17H16N4S/c1-13(16-5-3-2-4-6-16)20-17(22)21-19-12-15-9-7-14(11-18)8-10-15/h2-10,12-13H,1H3,(H2,20,21,22)/b19-12+/t13-/m1/s1
InChIKeyBSIRBKYSHUASCC-KZKLBEMASA-N
MW308.41 g/mol
LogP3.12
Rot. Bonds4

About 1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea

1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea (PubChem CID 139248011) has the molecular formula C17H16N4S and a molecular weight of 308.41 g/mol. Its IUPAC name is 1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea
PubChem CID139248011
Molecular FormulaC17H16N4S
Molecular Weight308.41 g/mol
Exact Mass308.11
IUPAC Name1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@@H](NC(=S)N/N=C/c1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C17H16N4S/c1-13(16-5-3-2-4-6-16)20-17(22)21-19-12-15-9-7-14(11-18)8-10-15/h2-10,12-13H,1H3,(H2,20,21,22)/b19-12+/t13-/m1/s1
InChIKeyBSIRBKYSHUASCC-KZKLBEMASA-N
XLogP3.12
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.12
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-benzyl-3-[(E)-1-(4-tert-butylphenyl)ethylideneamino]thiourea
CID 5852099
1-butyl-3-[(E)-(4-cyanophenyl)methylideneamino]thiourea
CID 5975482
1-[(E)-(4-ethylphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 6217681
1-benzyl-3-[(E)-(4-tert-butylphenyl)methylideneamino]thiourea
CID 6904465
1-[(E)-1-(4-cyanophenyl)ethylideneamino]-3-cyclohexylthiourea
CID 9626658
1-benzyl-3-[(E)-1-(2-fluorophenyl)ethylideneamino]thiourea
CID 9643806
1-(4-methylphenyl)ethanone N-(2-phenylethyl)thiosemicarbazone
CID 9652630
1-Benzyl-3-[1-(4-cyanophenyl)ethylideneamino]thiourea
CID 9676727
1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-cyclohexylthiourea
CID 6904313
1-[(E)-(4-cyanophenyl)methylideneamino]-3-ethylthiourea
CID 6904619
3-Benzyl-1-[(Z)-(1-phenylethylidene)amino]thiourea
CID 6988617
1-[(E)-1-(4-cyanophenyl)ethylideneamino]-3-(2-phenylethyl)thiourea
CID 9644147

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea?
The IUPAC name of 1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea (CID 139248011) is 1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea?
The canonical SMILES for 1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea is C[C@@H](NC(=S)N/N=C/c1ccc(C#N)cc1)c1ccccc1.
What is the InChIKey of 1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea?
The InChIKey is BSIRBKYSHUASCC-KZKLBEMASA-N. The full InChI is InChI=1S/C17H16N4S/c1-13(16-5-3-2-4-6-16)20-17(22)21-19-12-15-9-7-14(11-18)8-10-15/h2-10,12-13H,1H3,(H2,20,21,22)/b19-12+/t13-/m1/s1.
What are the key properties of 1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea?
1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea has a molecular weight of 308.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1R)-1-phenylethyl]thiourea is sourced from PubChem (CID 139248011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).