1-amino-3-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]thiourea

C17H16FN5S — CID 86579605

IUPAC1-amino-3-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]thiourea
SMILESNNC(=S)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C17H16FN5S/c18-14-7-5-12(6-8-14)10-23-11-13(9-20-22-17(24)21-19)15-3-1-2-4-16(15)23/h1-9,11H,10,19H2,(H2,21,22,24)/b20-9+
InChIKeyTZZWFGQGMYIKPV-AWQFTUOYSA-N
MW341.42 g/mol
LogP2.50
Rot. Bonds4

About 1-amino-3-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]thiourea

1-amino-3-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]thiourea (PubChem CID 86579605) has the molecular formula C17H16FN5S and a molecular weight of 341.42 g/mol. Its IUPAC name is 1-amino-3-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-amino-3-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]thiourea
PubChem CID86579605
Molecular FormulaC17H16FN5S
Molecular Weight341.42 g/mol
Exact Mass341.11
IUPAC Name1-amino-3-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]thiourea
SMILESNNC(=S)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C17H16FN5S/c18-14-7-5-12(6-8-14)10-23-11-13(9-20-22-17(24)21-19)15-3-1-2-4-16(15)23/h1-9,11H,10,19H2,(H2,21,22,24)/b20-9+
InChIKeyTZZWFGQGMYIKPV-AWQFTUOYSA-N
XLogP2.50
TPSA67.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

methyl N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]carbamate
CID 5420937
[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea
CID 21214503
4-amino-N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 24818544
N-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]-2-methylbenzamide
CID 19060958
N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]hydroxylamine
CID 3972019
N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 1275740
2-(2,4-dimethylphenyl)-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 92657719
[(Z)-[1-[(4-iodophenyl)methyl]indol-3-yl]methylideneamino]urea
CID 6045592
[[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]methylideneamino]urea
CID 150950229
4-cyano-2-fluoro-N-[(Z)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 5452926
4-amino-N-[(1-benzylindol-3-yl)methylideneamino]benzamide
CID 24818537
3-methyl-N-[(Z)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]benzamide
CID 126274795

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]thiourea?
The IUPAC name of 1-amino-3-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]thiourea (CID 86579605) is 1-amino-3-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-amino-3-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]thiourea?
The canonical SMILES for 1-amino-3-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]thiourea is NNC(=S)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of 1-amino-3-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]thiourea?
The InChIKey is TZZWFGQGMYIKPV-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H16FN5S/c18-14-7-5-12(6-8-14)10-23-11-13(9-20-22-17(24)21-19)15-3-1-2-4-16(15)23/h1-9,11H,10,19H2,(H2,21,22,24)/b20-9+.
What are the key properties of 1-amino-3-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]thiourea?
1-amino-3-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]thiourea has a molecular weight of 341.42 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(E)-[1-[(4-fluorophenyl)methyl]indol-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 86579605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).