1-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea

C17H16FN3OS2 — CID 8900225

IUPAC1-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NN=C2CCSc3ccc(F)cc32)c1
InChIInChI=1S/C17H16FN3OS2/c1-22-13-4-2-3-12(10-13)19-17(23)21-20-15-7-8-24-16-6-5-11(18)9-14(15)16/h2-6,9-10H,7-8H2,1H3,(H2,19,21,23)
InChIKeyREPMEEIEOOPJNW-UHFFFAOYSA-N
MW361.47 g/mol
LogP4.02
Rot. Bonds3

About 1-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea

1-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea (PubChem CID 8900225) has the molecular formula C17H16FN3OS2 and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea
PubChem CID8900225
Molecular FormulaC17H16FN3OS2
Molecular Weight361.47 g/mol
Exact Mass361.07
IUPAC Name1-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NN=C2CCSc3ccc(F)cc32)c1
InChIInChI=1S/C17H16FN3OS2/c1-22-13-4-2-3-12(10-13)19-17(23)21-20-15-7-8-24-16-6-5-11(18)9-14(15)16/h2-6,9-10H,7-8H2,1H3,(H2,19,21,23)
InChIKeyREPMEEIEOOPJNW-UHFFFAOYSA-N
XLogP4.02
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-methylaniline
CID 9060522
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7966012
1-(3-methoxyphenyl)-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea
CID 7966051
1-[(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]-3-phenylthiourea
CID 5138245
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
2-(2-cyanophenoxy)-N-[(Z)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]acetamide
CID 9467470
1-(3-methoxyphenyl)-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea
CID 7966039
N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 4856859
1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488765
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135763557
1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256332
1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911

Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea (CID 8900225) is 1-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NN=C2CCSc3ccc(F)cc32)c1.
What is the InChIKey of 1-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea?
The InChIKey is REPMEEIEOOPJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS2/c1-22-13-4-2-3-12(10-13)19-17(23)21-20-15-7-8-24-16-6-5-11(18)9-14(15)16/h2-6,9-10H,7-8H2,1H3,(H2,19,21,23).
What are the key properties of 1-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea?
1-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea has a molecular weight of 361.47 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 8900225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).