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

C17H16N4S — CID 139248026

IUPAC1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1S)-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-/m0/s1
InChIKeyBSIRBKYSHUASCC-HCZVKUGISA-N
MW308.41 g/mol
LogP3.12
Rot. Bonds4

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

1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1S)-1-phenylethyl]thiourea (PubChem CID 139248026) has the molecular formula C17H16N4S and a molecular weight of 308.41 g/mol. Its IUPAC name is 1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1S)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1S)-1-phenylethyl]thiourea
PubChem CID139248026
Molecular FormulaC17H16N4S
Molecular Weight308.41 g/mol
Exact Mass308.11
IUPAC Name1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1S)-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-/m0/s1
InChIKeyBSIRBKYSHUASCC-HCZVKUGISA-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

CID 5852099
CID 5852099
CID 5975482
CID 5975482
CID 6217681
CID 6217681
CID 6904465
CID 6904465
CID 9626658
CID 9626658
CID 9643806
CID 9643806
CID 9652630
CID 9652630
CID 9676727
CID 9676727
CID 6904313
CID 6904313
CID 6904619
CID 6904619
CID 6988617
CID 6988617
CID 9644147
CID 9644147

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1S)-1-phenylethyl]thiourea?
The IUPAC name of 1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1S)-1-phenylethyl]thiourea (CID 139248026) is 1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1S)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1S)-1-phenylethyl]thiourea?
The canonical SMILES for 1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1S)-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-[(1S)-1-phenylethyl]thiourea?
The InChIKey is BSIRBKYSHUASCC-HCZVKUGISA-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-/m0/s1.
What are the key properties of 1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1S)-1-phenylethyl]thiourea?
1-[(E)-(4-cyanophenyl)methylideneamino]-3-[(1S)-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-[(1S)-1-phenylethyl]thiourea is sourced from PubChem (CID 139248026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).