1-(2,3-dihydrochromen-4-ylideneamino)-3-(2-fluorophenyl)thiourea

C16H14FN3OS — CID 8978703

IUPAC1-(2,3-dihydrochromen-4-ylideneamino)-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)NN=C1CCOc2ccccc21
InChIInChI=1S/C16H14FN3OS/c17-12-6-2-3-7-14(12)18-16(22)20-19-13-9-10-21-15-8-4-1-5-11(13)15/h1-8H,9-10H2,(H2,18,20,22)
InChIKeyFHIBKHWWWJAKEP-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.30
Rot. Bonds2

About 1-(2,3-dihydrochromen-4-ylideneamino)-3-(2-fluorophenyl)thiourea

1-(2,3-dihydrochromen-4-ylideneamino)-3-(2-fluorophenyl)thiourea (PubChem CID 8978703) has the molecular formula C16H14FN3OS and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-(2,3-dihydrochromen-4-ylideneamino)-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(2,3-dihydrochromen-4-ylideneamino)-3-(2-fluorophenyl)thiourea
PubChem CID8978703
Molecular FormulaC16H14FN3OS
Molecular Weight315.37 g/mol
Exact Mass315.08
IUPAC Name1-(2,3-dihydrochromen-4-ylideneamino)-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)NN=C1CCOc2ccccc21
InChIInChI=1S/C16H14FN3OS/c17-12-6-2-3-7-14(12)18-16(22)20-19-13-9-10-21-15-8-4-1-5-11(13)15/h1-8H,9-10H2,(H2,18,20,22)
InChIKeyFHIBKHWWWJAKEP-UHFFFAOYSA-N
XLogP3.30
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]-3-phenylthiourea
CID 5138245
1-[(Z)-2,3-dihydrochromen-4-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8978926
N-[(Z)-2,3-dihydrochromen-4-ylideneamino]cyclohexanecarboxamide
CID 9465772
tert-butyl N-[(Z)-2,3-dihydrochromen-4-ylideneamino]carbamate
CID 8972503
1-(2-fluorophenyl)-3-[(E)-(6-methoxy-2,2-dimethyl-3H-chromen-4-ylidene)amino]thiourea
CID 46372057
1-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-phenylthiourea
CID 126555938
1-(2-methylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea
CID 7933475
1-[(Z)-2,3-dihydroinden-1-ylideneamino]-3-(2,5-dimethylphenyl)thiourea
CID 6076216
[(7-bromo-2,3-dihydrochromen-4-ylidene)amino]thiourea
CID 91410710
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluorophenyl)thiourea
CID 8000456
1-(2,5-dimethylphenyl)-3-[(E)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]thiourea
CID 6246151
1-[(Z)-(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-3-(2-methylphenyl)thiourea
CID 6523658

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydrochromen-4-ylideneamino)-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-(2,3-dihydrochromen-4-ylideneamino)-3-(2-fluorophenyl)thiourea (CID 8978703) is 1-(2,3-dihydrochromen-4-ylideneamino)-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-(2,3-dihydrochromen-4-ylideneamino)-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-(2,3-dihydrochromen-4-ylideneamino)-3-(2-fluorophenyl)thiourea is Fc1ccccc1NC(=S)NN=C1CCOc2ccccc21.
What is the InChIKey of 1-(2,3-dihydrochromen-4-ylideneamino)-3-(2-fluorophenyl)thiourea?
The InChIKey is FHIBKHWWWJAKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3OS/c17-12-6-2-3-7-14(12)18-16(22)20-19-13-9-10-21-15-8-4-1-5-11(13)15/h1-8H,9-10H2,(H2,18,20,22).
What are the key properties of 1-(2,3-dihydrochromen-4-ylideneamino)-3-(2-fluorophenyl)thiourea?
1-(2,3-dihydrochromen-4-ylideneamino)-3-(2-fluorophenyl)thiourea has a molecular weight of 315.37 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydrochromen-4-ylideneamino)-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 8978703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).