1-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea

C17H19N5S — CID 3953347

IUPAC1-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1cc(C)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C17H19N5S/c1-4-19-17(23)21-20-11-15-9-12(2)22(13(15)3)16-7-5-14(10-18)6-8-16/h5-9,11H,4H2,1-3H3,(H2,19,21,23)
InChIKeyCENICXKSOIJEAF-UHFFFAOYSA-N
MW325.44 g/mol
LogP2.78
Rot. Bonds4

About 1-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea

1-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea (PubChem CID 3953347) has the molecular formula C17H19N5S and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea
PubChem CID3953347
Molecular FormulaC17H19N5S
Molecular Weight325.44 g/mol
Exact Mass325.14
IUPAC Name1-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1cc(C)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C17H19N5S/c1-4-19-17(23)21-20-11-15-9-12(2)22(13(15)3)16-7-5-14(10-18)6-8-16/h5-9,11H,4H2,1-3H3,(H2,19,21,23)
InChIKeyCENICXKSOIJEAF-UHFFFAOYSA-N
XLogP2.78
TPSA65.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[(4-cyanophenyl)methylideneamino]-3-ethylthiourea
CID 2402386
1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-phenylthiourea
CID 963301
1-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8014648
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
2-(4-cyanophenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide
CID 9217756
methyl N-[(E)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]carbamate
CID 6903958
[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea
CID 5415234
ethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile
CID 153386821
1-[(Z)-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methylideneamino]-3-prop-2-enylthiourea
CID 9145608
N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169634
N-[(E)-[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 5347313
N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 878941

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea (CID 3953347) is 1-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea is CCNC(=S)NN=Cc1cc(C)n(-c2ccc(C#N)cc2)c1C.
What is the InChIKey of 1-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea?
The InChIKey is CENICXKSOIJEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S/c1-4-19-17(23)21-20-11-15-9-12(2)22(13(15)3)16-7-5-14(10-18)6-8-16/h5-9,11H,4H2,1-3H3,(H2,19,21,23).
What are the key properties of 1-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea?
1-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea has a molecular weight of 325.44 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 3953347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).