1-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-3-prop-2-enylthiourea

C20H19FN4S — CID 3747167

IUPAC1-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1cn(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C20H19FN4S/c1-2-11-22-20(26)24-23-12-16-14-25(19-10-6-4-8-17(16)19)13-15-7-3-5-9-18(15)21/h2-10,12,14H,1,11,13H2,(H2,22,24,26)
InChIKeyAEKHVTIAXUIHEJ-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.81
Rot. Bonds6

About 1-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-3-prop-2-enylthiourea

1-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 3747167) has the molecular formula C20H19FN4S and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID3747167
Molecular FormulaC20H19FN4S
Molecular Weight366.47 g/mol
Exact Mass366.13
IUPAC Name1-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1cn(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C20H19FN4S/c1-2-11-22-20(26)24-23-12-16-14-25(19-10-6-4-8-17(16)19)13-15-7-3-5-9-18(15)21/h2-10,12,14H,1,11,13H2,(H2,22,24,26)
InChIKeyAEKHVTIAXUIHEJ-UHFFFAOYSA-N
XLogP3.81
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

(2S)-2-cyano-N-[(Z)-[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2-phenylacetamide
CID 126206363
N-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3389420
1-amino-3-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]thiourea
CID 86579605
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135717163
4-chloro-N-[1-[2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4561907
1-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3646728
1-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea
CID 110508330
1-[(E)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 156580101
[(Z)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]urea
CID 126388460
2-methyl-N-[(E)-[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]benzamide
CID 19060960
2,4-dichloro-N-[1-[(2Z)-2-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 6080267
[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 3801394

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-3-prop-2-enylthiourea (CID 3747167) is 1-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)NN=Cc1cn(Cc2ccccc2F)c2ccccc12.
What is the InChIKey of 1-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is AEKHVTIAXUIHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4S/c1-2-11-22-20(26)24-23-12-16-14-25(19-10-6-4-8-17(16)19)13-15-7-3-5-9-18(15)21/h2-10,12,14H,1,11,13H2,(H2,22,24,26).
What are the key properties of 1-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-3-prop-2-enylthiourea?
1-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 366.47 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 3747167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).