1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea

C11H12N4S — CID 2402386

IUPAC1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1ccc(C#N)cc1
InChIInChI=1S/C11H12N4S/c1-2-13-11(16)15-14-8-10-5-3-9(7-12)4-6-10/h3-6,8H,2H2,1H3,(H2,13,15,16)
InChIKeyBXTDMOVIDYQNTI-UHFFFAOYSA-N
MW232.31 g/mol
LogP1.38
Rot. Bonds3

About 1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea

1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea (PubChem CID 2402386) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea
PubChem CID2402386
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1ccc(C#N)cc1
InChIInChI=1S/C11H12N4S/c1-2-13-11(16)15-14-8-10-5-3-9(7-12)4-6-10/h3-6,8H,2H2,1H3,(H2,13,15,16)
InChIKeyBXTDMOVIDYQNTI-UHFFFAOYSA-N
XLogP1.38
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.38
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-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728669
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683
1-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea
CID 3953347
1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728670
1-ethyl-3-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 7710540
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730861
1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 138376439
1-[(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 2423820
1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6905153
1-[(Z)-[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-3-ethylthiourea
CID 126378381
1-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]-3-ethylthiourea
CID 6147753
1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
CID 3959164

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea (CID 2402386) is 1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea is CCNC(=S)NN=Cc1ccc(C#N)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is BXTDMOVIDYQNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c1-2-13-11(16)15-14-8-10-5-3-9(7-12)4-6-10/h3-6,8H,2H2,1H3,(H2,13,15,16).
What are the key properties of 1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea?
1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 232.31 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 2402386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).