1-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-3-(4-fluorophenyl)thiourea

C17H16FN3S — CID 9410649

IUPAC1-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)N/N=C2\CCc3ccccc3C2)cc1
InChIInChI=1S/C17H16FN3S/c18-14-6-9-15(10-7-14)19-17(22)21-20-16-8-5-12-3-1-2-4-13(12)11-16/h1-4,6-7,9-10H,5,8,11H2,(H2,19,21,22)/b20-16+
InChIKeyGSSNJNFZCAJQBS-CAPFRKAQSA-N
MW313.40 g/mol
LogP3.66
Rot. Bonds2

About 1-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-3-(4-fluorophenyl)thiourea

1-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-3-(4-fluorophenyl)thiourea (PubChem CID 9410649) has the molecular formula C17H16FN3S and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-3-(4-fluorophenyl)thiourea
PubChem CID9410649
Molecular FormulaC17H16FN3S
Molecular Weight313.40 g/mol
Exact Mass313.10
IUPAC Name1-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-3-(4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)N/N=C2\CCc3ccccc3C2)cc1
InChIInChI=1S/C17H16FN3S/c18-14-6-9-15(10-7-14)19-17(22)21-20-16-8-5-12-3-1-2-4-13(12)11-16/h1-4,6-7,9-10H,5,8,11H2,(H2,19,21,22)/b20-16+
InChIKeyGSSNJNFZCAJQBS-CAPFRKAQSA-N
XLogP3.66
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1,3-dihydroinden-2-ylideneamino)-3-[(4-fluorophenyl)methyl]thiourea
CID 8870866
1,3-bis[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]urea
CID 5467984
N'-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-N-(4-methylphenyl)oxamide
CID 9410894
N-(1,3-dihydroinden-2-ylideneamino)-4-fluorobenzamide
CID 9016757
N-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]benzamide
CID 9410916
1-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-3-(2-methoxyethyl)thiourea
CID 9410666
1-[(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]-3-phenylthiourea
CID 5138245
1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea
CID 3450278
N-(3,4-dihydro-1H-naphthalen-2-ylideneamino)formamide
CID 57272878
1-[[2,4-bis(4-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]-3-phenylthiourea
CID 52953126
1-(4-methoxyphenyl)-3-[(E)-(3-oxocyclohexylidene)amino]thiourea
CID 7765663
1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 5053889

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-3-(4-fluorophenyl)thiourea (CID 9410649) is 1-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-3-(4-fluorophenyl)thiourea is Fc1ccc(NC(=S)N/N=C2\CCc3ccccc3C2)cc1.
What is the InChIKey of 1-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-3-(4-fluorophenyl)thiourea?
The InChIKey is GSSNJNFZCAJQBS-CAPFRKAQSA-N. The full InChI is InChI=1S/C17H16FN3S/c18-14-6-9-15(10-7-14)19-17(22)21-20-16-8-5-12-3-1-2-4-13(12)11-16/h1-4,6-7,9-10H,5,8,11H2,(H2,19,21,22)/b20-16+.
What are the key properties of 1-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-3-(4-fluorophenyl)thiourea?
1-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-3-(4-fluorophenyl)thiourea has a molecular weight of 313.40 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 9410649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).