1-[(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]-3-phenylthiourea

C16H14FN3OS — CID 5138245

IUPAC1-[(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]-3-phenylthiourea
SMILESFc1ccc2c(c1)C(=NNC(=S)Nc1ccccc1)CCO2
InChIInChI=1S/C16H14FN3OS/c17-11-6-7-15-13(10-11)14(8-9-21-15)19-20-16(22)18-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H2,18,20,22)
InChIKeyKOZMAASHPVEEPC-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.30
Rot. Bonds2

About 1-[(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]-3-phenylthiourea

1-[(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]-3-phenylthiourea (PubChem CID 5138245) has the molecular formula C16H14FN3OS and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]-3-phenylthiourea
PubChem CID5138245
Molecular FormulaC16H14FN3OS
Molecular Weight315.37 g/mol
Exact Mass315.08
IUPAC Name1-[(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]-3-phenylthiourea
SMILESFc1ccc2c(c1)C(=NNC(=S)Nc1ccccc1)CCO2
InChIInChI=1S/C16H14FN3OS/c17-11-6-7-15-13(10-11)14(8-9-21-15)19-20-16(22)18-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H2,18,20,22)
InChIKeyKOZMAASHPVEEPC-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-[(Z)-2,3-dihydropyrano[3,2-b]pyridin-4-ylideneamino]-3-phenylthiourea
CID 126555938
1-(2,3-dihydrochromen-4-ylideneamino)-3-(2-fluorophenyl)thiourea
CID 8978703
[(Z)-2,3-dihydrochromen-4-ylideneamino]thiourea
CID 25234557
1-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea
CID 8900225
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
N-[(7-fluoro-2,3-dihydrochromen-4-ylidene)amino]propanamide
CID 134557137
1-[(1-acetyl-2,3-dihydroquinolin-4-ylidene)amino]-3-phenylthiourea
CID 175010049
1-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-3-(4-fluorophenyl)thiourea
CID 9410649
1-[(Z)-2,3-dihydrochromen-4-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8978926
1-(2,5-difluorophenyl)-3-phenylthiourea
CID 17263148
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-phenylthiourea
CID 6240099
[(Z)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-ylidene]amino]thiourea
CID 7340187

Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]-3-phenylthiourea?
The IUPAC name of 1-[(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]-3-phenylthiourea (CID 5138245) is 1-[(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]-3-phenylthiourea is Fc1ccc2c(c1)C(=NNC(=S)Nc1ccccc1)CCO2.
What is the InChIKey of 1-[(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]-3-phenylthiourea?
The InChIKey is KOZMAASHPVEEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3OS/c17-11-6-7-15-13(10-11)14(8-9-21-15)19-20-16(22)18-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H2,18,20,22).
What are the key properties of 1-[(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]-3-phenylthiourea?
1-[(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]-3-phenylthiourea 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-[(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]-3-phenylthiourea is sourced from PubChem (CID 5138245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).