1-(fluoren-9-ylideneamino)-3-(2-methoxyphenyl)thiourea

C21H17N3OS — CID 3503916

IUPAC1-(fluoren-9-ylideneamino)-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NN=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H17N3OS/c1-25-19-13-7-6-12-18(19)22-21(26)24-23-20-16-10-4-2-8-14(16)15-9-3-5-11-17(15)20/h2-13H,1H3,(H2,22,24,26)
InChIKeyKZWHBHUHGYHKGE-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.41
Rot. Bonds3

About 1-(fluoren-9-ylideneamino)-3-(2-methoxyphenyl)thiourea

1-(fluoren-9-ylideneamino)-3-(2-methoxyphenyl)thiourea (PubChem CID 3503916) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-(fluoren-9-ylideneamino)-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(fluoren-9-ylideneamino)-3-(2-methoxyphenyl)thiourea
PubChem CID3503916
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name1-(fluoren-9-ylideneamino)-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NN=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H17N3OS/c1-25-19-13-7-6-12-18(19)22-21(26)24-23-20-16-10-4-2-8-14(16)15-9-3-5-11-17(15)20/h2-13H,1H3,(H2,22,24,26)
InChIKeyKZWHBHUHGYHKGE-UHFFFAOYSA-N
XLogP4.41
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.41
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-(cyclododecylideneamino)-3-(2-methoxyphenyl)thiourea
CID 4134522
1-(2-methoxyphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 2404947
1-ethyl-3-(2-methoxyphenyl)thiourea
CID 686501
1-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-(2-methoxyphenyl)thiourea
CID 31332397
1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6906457
1-(2-methoxyphenyl)-3-[1-(4-phenylphenyl)ethylideneamino]thiourea
CID 4083793
1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea
CID 1252379
1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3942663
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6903336
1-(2-methoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 57398965
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6046280
1-(5-hydroxynaphthalen-1-yl)-3-(2-methoxyphenyl)thiourea
CID 23765092

Frequently Asked Questions

What is the IUPAC name of 1-(fluoren-9-ylideneamino)-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-(fluoren-9-ylideneamino)-3-(2-methoxyphenyl)thiourea (CID 3503916) is 1-(fluoren-9-ylideneamino)-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(fluoren-9-ylideneamino)-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-(fluoren-9-ylideneamino)-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)NN=C1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-(fluoren-9-ylideneamino)-3-(2-methoxyphenyl)thiourea?
The InChIKey is KZWHBHUHGYHKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c1-25-19-13-7-6-12-18(19)22-21(26)24-23-20-16-10-4-2-8-14(16)15-9-3-5-11-17(15)20/h2-13H,1H3,(H2,22,24,26).
What are the key properties of 1-(fluoren-9-ylideneamino)-3-(2-methoxyphenyl)thiourea?
1-(fluoren-9-ylideneamino)-3-(2-methoxyphenyl)thiourea has a molecular weight of 359.45 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoren-9-ylideneamino)-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 3503916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).