1-ethyl-3-[(1-phenylpyrrol-2-yl)methylideneamino]thiourea

C14H16N4S — CID 4264037

IUPAC1-ethyl-3-[(1-phenylpyrrol-2-yl)methylideneamino]thiourea
SMILESCCNC(=S)NN=Cc1cccn1-c1ccccc1
InChIInChI=1S/C14H16N4S/c1-2-15-14(19)17-16-11-13-9-6-10-18(13)12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H2,15,17,19)
InChIKeyUKULVKKRGLANNM-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.30
Rot. Bonds4

About 1-ethyl-3-[(1-phenylpyrrol-2-yl)methylideneamino]thiourea

1-ethyl-3-[(1-phenylpyrrol-2-yl)methylideneamino]thiourea (PubChem CID 4264037) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 1-ethyl-3-[(1-phenylpyrrol-2-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(1-phenylpyrrol-2-yl)methylideneamino]thiourea
PubChem CID4264037
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name1-ethyl-3-[(1-phenylpyrrol-2-yl)methylideneamino]thiourea
SMILESCCNC(=S)NN=Cc1cccn1-c1ccccc1
InChIInChI=1S/C14H16N4S/c1-2-15-14(19)17-16-11-13-9-6-10-18(13)12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H2,15,17,19)
InChIKeyUKULVKKRGLANNM-UHFFFAOYSA-N
XLogP2.30
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', '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-ethyl-3-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]thiourea
CID 6092625
[(1-phenylpyrrol-2-yl)methylideneamino]thiourea
CID 957187
[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]urea
CID 5425600
1-(2-methylphenyl)-3-[(E)-(1-phenylpyrrol-2-yl)methylideneamino]urea
CID 124548870
4-fluoro-N-[(1-phenylpyrrol-2-yl)methylideneamino]benzamide
CID 3722683
1-ethyl-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 3287198
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6902686
N-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-phenylacetamide
CID 4556577
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730861
1-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
CID 135468189
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728669
1-ethyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]thiourea
CID 3479357

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-phenylpyrrol-2-yl)methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(1-phenylpyrrol-2-yl)methylideneamino]thiourea (CID 4264037) is 1-ethyl-3-[(1-phenylpyrrol-2-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(1-phenylpyrrol-2-yl)methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(1-phenylpyrrol-2-yl)methylideneamino]thiourea is CCNC(=S)NN=Cc1cccn1-c1ccccc1.
What is the InChIKey of 1-ethyl-3-[(1-phenylpyrrol-2-yl)methylideneamino]thiourea?
The InChIKey is UKULVKKRGLANNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-2-15-14(19)17-16-11-13-9-6-10-18(13)12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H2,15,17,19).
What are the key properties of 1-ethyl-3-[(1-phenylpyrrol-2-yl)methylideneamino]thiourea?
1-ethyl-3-[(1-phenylpyrrol-2-yl)methylideneamino]thiourea has a molecular weight of 272.38 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-phenylpyrrol-2-yl)methylideneamino]thiourea is sourced from PubChem (CID 4264037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).