1-[(Z)-(2-fluorophenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

C12H16FN3OS — CID 9175967

IUPAC1-[(Z)-(2-fluorophenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)N/N=C\c1ccccc1F
InChIInChI=1S/C12H16FN3OS/c1-9(8-17-2)15-12(18)16-14-7-10-5-3-4-6-11(10)13/h3-7,9H,8H2,1-2H3,(H2,15,16,18)/b14-7-/t9-/m1/s1
InChIKeyVKDLZBCKLXYMDP-UGHKADQRSA-N
MW269.34 g/mol
LogP1.66
Rot. Bonds5

About 1-[(Z)-(2-fluorophenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

1-[(Z)-(2-fluorophenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (PubChem CID 9175967) has the molecular formula C12H16FN3OS and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-[(Z)-(2-fluorophenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(2-fluorophenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
PubChem CID9175967
Molecular FormulaC12H16FN3OS
Molecular Weight269.34 g/mol
Exact Mass269.10
IUPAC Name1-[(Z)-(2-fluorophenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)N/N=C\c1ccccc1F
InChIInChI=1S/C12H16FN3OS/c1-9(8-17-2)15-12(18)16-14-7-10-5-3-4-6-11(10)13/h3-7,9H,8H2,1-2H3,(H2,15,16,18)/b14-7-/t9-/m1/s1
InChIKeyVKDLZBCKLXYMDP-UGHKADQRSA-N
XLogP1.66
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.66
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-dichlorophenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175874
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175791
1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 9176021
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135784660
1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]thiourea
CID 9176040
1-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176176
1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4980287
N-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 9175754
1-[(Z)-(4-butoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175911
1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea
CID 8979878
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135784696
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9176173

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(2-fluorophenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[(Z)-(2-fluorophenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (CID 9175967) is 1-[(Z)-(2-fluorophenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[(Z)-(2-fluorophenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[(Z)-(2-fluorophenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is COC[C@@H](C)NC(=S)N/N=C\c1ccccc1F.
What is the InChIKey of 1-[(Z)-(2-fluorophenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The InChIKey is VKDLZBCKLXYMDP-UGHKADQRSA-N. The full InChI is InChI=1S/C12H16FN3OS/c1-9(8-17-2)15-12(18)16-14-7-10-5-3-4-6-11(10)13/h3-7,9H,8H2,1-2H3,(H2,15,16,18)/b14-7-/t9-/m1/s1.
What are the key properties of 1-[(Z)-(2-fluorophenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
1-[(Z)-(2-fluorophenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea has a molecular weight of 269.34 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(2-fluorophenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9175967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).